REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pye_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.818 174.900 -0.136 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 1.313 116.941 115.700 -0.119 0.000 2.738 2 S HA -0.033 4.435 4.470 -0.003 0.000 0.857 2 S C -0.639 173.680 174.600 -0.469 0.000 0.820 2 S CA -0.168 57.935 58.200 -0.162 0.000 1.544 2 S CB -1.093 62.028 63.200 -0.131 0.000 1.111 2 S HN 1.115 nan 8.310 nan 0.000 0.235 3 H N 1.740 120.798 119.070 -0.022 0.000 2.960 3 H HA 0.842 5.396 4.556 -0.003 0.000 0.338 3 H C -0.168 175.136 175.328 -0.039 0.000 1.261 3 H CA -0.162 55.853 56.048 -0.054 0.000 1.136 3 H CB 1.901 31.574 29.762 -0.149 0.000 1.875 3 H HN 1.027 nan 8.280 nan 0.000 0.550 4 S N 0.472 116.248 115.700 0.126 0.000 2.567 4 S HA 0.528 4.996 4.470 -0.003 0.000 0.270 4 S C -1.078 173.598 174.600 0.127 0.000 1.152 4 S CA -0.983 57.280 58.200 0.105 0.000 0.835 4 S CB 2.593 65.847 63.200 0.090 0.000 1.115 4 S HN 0.599 nan 8.310 nan 0.000 0.459 5 M N 1.919 121.607 119.600 0.146 0.000 2.326 5 M HA 0.659 5.138 4.480 -0.003 0.000 0.306 5 M C -1.656 174.719 176.300 0.123 0.000 1.054 5 M CA -0.369 55.033 55.300 0.171 0.000 0.922 5 M CB 1.555 34.291 32.600 0.227 0.000 1.632 5 M HN 0.796 nan 8.290 nan 0.000 0.436 6 R N 3.614 124.122 120.500 0.013 0.000 2.673 6 R HA 0.459 4.797 4.340 -0.003 0.000 0.281 6 R C -2.156 173.844 176.300 -0.500 0.000 0.991 6 R CA -0.555 55.410 56.100 -0.225 0.000 0.896 6 R CB 1.967 32.082 30.300 -0.309 0.000 1.201 6 R HN 0.743 nan 8.270 nan 0.000 0.457 7 Y N 1.567 121.527 120.300 -0.567 0.000 2.364 7 Y HA 0.504 5.052 4.550 -0.003 0.000 0.340 7 Y C -0.358 174.866 175.900 -1.128 0.000 0.975 7 Y CA -0.619 57.039 58.100 -0.736 0.000 1.089 7 Y CB 1.722 39.775 38.460 -0.678 0.000 1.192 7 Y HN 0.374 nan 8.280 nan 0.000 0.454 8 F N 3.676 123.257 119.950 -0.616 0.000 2.493 8 F HA 0.576 5.101 4.527 -0.003 0.000 0.329 8 F C -1.080 174.248 175.800 -0.787 0.000 1.126 8 F CA -1.035 56.664 58.000 -0.500 0.000 0.937 8 F CB 1.065 39.926 39.000 -0.230 0.000 1.146 8 F HN 0.222 nan 8.300 nan 0.000 0.442 9 F N 0.691 120.659 119.950 0.031 0.000 2.520 9 F HA 0.681 5.207 4.527 -0.002 0.000 0.322 9 F C -0.134 175.565 175.800 -0.169 0.000 1.103 9 F CA -0.865 57.039 58.000 -0.159 0.000 0.926 9 F CB 2.415 41.354 39.000 -0.101 0.000 1.154 9 F HN 0.216 nan 8.300 nan 0.000 0.453 10 T N 1.208 115.666 114.554 -0.159 0.000 2.949 10 T HA 0.371 4.719 4.350 -0.003 0.000 0.300 10 T C -0.949 173.710 174.700 -0.068 0.000 0.988 10 T CA -0.763 61.288 62.100 -0.081 0.000 0.993 10 T CB 1.503 70.323 68.868 -0.081 0.000 0.984 10 T HN 0.531 nan 8.240 nan 0.000 0.442 11 S N 2.633 118.398 115.700 0.109 0.000 2.473 11 S HA 0.779 5.247 4.470 -0.003 0.000 0.307 11 S C -0.735 173.968 174.600 0.171 0.000 1.094 11 S CA -0.486 57.860 58.200 0.243 0.000 1.070 11 S CB 0.643 64.088 63.200 0.408 0.000 1.019 11 S HN 0.498 nan 8.310 nan 0.000 0.480 12 V N 4.583 124.583 119.914 0.145 0.000 2.577 12 V HA 0.510 4.628 4.120 -0.003 0.000 0.303 12 V C 0.158 176.318 176.094 0.111 0.000 1.042 12 V CA -0.919 61.445 62.300 0.107 0.000 0.872 12 V CB 1.824 33.679 31.823 0.053 0.000 0.998 12 V HN 1.001 nan 8.190 nan 0.000 0.423 13 S N 4.819 120.591 115.700 0.120 0.000 2.592 13 S HA 0.610 5.078 4.470 -0.003 0.000 0.271 13 S C -0.045 174.597 174.600 0.070 0.000 1.326 13 S CA -0.652 57.614 58.200 0.111 0.000 1.024 13 S CB 0.805 64.094 63.200 0.148 0.000 0.921 13 S HN 0.727 nan 8.310 nan 0.000 0.527 14 R N 1.219 121.756 120.500 0.062 0.000 2.687 14 R HA 0.296 4.634 4.340 -0.003 0.000 0.264 14 R C -3.113 173.211 176.300 0.040 0.000 1.715 14 R CA -1.397 54.727 56.100 0.040 0.000 1.633 14 R CB 1.101 31.421 30.300 0.033 0.000 1.353 14 R HN 0.464 nan 8.270 nan 0.000 0.653 15 P HA 0.030 nan 4.420 nan 0.000 0.263 15 P C 0.928 178.245 177.300 0.028 0.000 1.195 15 P CA 1.050 64.175 63.100 0.041 0.000 0.762 15 P CB 1.059 32.788 31.700 0.048 0.000 0.799 16 G N 3.672 112.487 108.800 0.025 0.000 2.383 16 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.229 16 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.229 16 G C 0.809 175.719 174.900 0.017 0.000 1.089 16 G CA -0.433 44.679 45.100 0.019 0.000 0.640 16 G HN 0.497 nan 8.290 nan 0.000 0.510 17 R N 2.204 122.715 120.500 0.018 0.000 3.541 17 R HA 0.485 4.824 4.340 -0.003 0.000 0.277 17 R C 1.320 177.632 176.300 0.020 0.000 1.539 17 R CA 0.885 56.994 56.100 0.016 0.000 1.338 17 R CB -0.695 29.612 30.300 0.012 0.000 1.343 17 R HN 1.790 nan 8.270 nan 0.000 0.623 18 G N 1.668 110.481 108.800 0.023 0.000 2.681 18 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.220 18 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.220 18 G C -0.545 174.377 174.900 0.035 0.000 1.353 18 G CA -0.259 44.856 45.100 0.026 0.000 0.872 18 G HN 0.425 nan 8.290 nan 0.000 0.557 19 E N 0.437 120.660 120.200 0.039 0.000 2.409 19 E HA 0.552 4.901 4.350 -0.003 0.000 0.257 19 E C -2.423 174.217 176.600 0.066 0.000 1.150 19 E CA -1.215 55.216 56.400 0.051 0.000 0.942 19 E CB -0.311 29.419 29.700 0.050 0.000 0.979 19 E HN 0.487 nan 8.360 nan 0.000 0.447 20 P HA 0.150 nan 4.420 nan 0.000 0.276 20 P C -0.863 176.521 177.300 0.140 0.000 1.230 20 P CA -0.465 62.701 63.100 0.110 0.000 0.776 20 P CB 0.592 32.371 31.700 0.132 0.000 0.888 21 R N 3.026 123.603 120.500 0.128 0.000 2.442 21 R HA 0.375 4.713 4.340 -0.003 0.000 0.291 21 R C -1.451 174.982 176.300 0.221 0.000 1.069 21 R CA 0.096 56.275 56.100 0.132 0.000 1.022 21 R CB -0.717 29.623 30.300 0.067 0.000 0.976 21 R HN 0.390 nan 8.270 nan 0.000 0.443 22 F N 5.799 125.795 119.950 0.076 0.000 2.518 22 F HA 0.562 5.088 4.527 -0.002 0.000 0.323 22 F C -1.135 174.739 175.800 0.124 0.000 1.129 22 F CA -0.963 57.108 58.000 0.118 0.000 0.920 22 F CB 1.108 40.217 39.000 0.182 0.000 1.160 22 F HN 0.420 nan 8.300 nan 0.000 0.440 23 I N 5.337 125.609 120.570 -0.496 0.000 2.498 23 I HA 0.742 4.910 4.170 -0.003 0.000 0.290 23 I C -0.881 174.932 176.117 -0.506 0.000 1.032 23 I CA -0.939 60.151 61.300 -0.350 0.000 1.073 23 I CB 1.976 39.855 38.000 -0.202 0.000 1.251 23 I HN 0.737 nan 8.210 nan 0.000 0.426 24 A N 5.882 128.557 122.820 -0.242 0.000 2.422 24 A HA 0.883 5.202 4.320 -0.003 0.000 0.302 24 A C -0.997 176.502 177.584 -0.142 0.000 1.041 24 A CA -0.583 51.323 52.037 -0.217 0.000 0.708 24 A CB 1.904 20.935 19.000 0.051 0.000 1.257 24 A HN 0.621 nan 8.150 nan 0.000 0.414 25 V N -0.650 119.143 119.914 -0.200 0.000 2.925 25 V HA 1.000 5.118 4.120 -0.003 0.000 0.311 25 V C -0.056 175.926 176.094 -0.187 0.000 1.104 25 V CA -0.091 62.106 62.300 -0.172 0.000 0.954 25 V CB 1.583 33.339 31.823 -0.111 0.000 1.022 25 V HN 1.649 nan 8.190 nan 0.000 0.427 26 G N 2.027 110.550 108.800 -0.462 0.000 2.530 26 G HA2 0.712 4.670 3.960 -0.003 0.000 0.316 26 G HA3 0.712 4.670 3.960 -0.003 0.000 0.316 26 G C -1.945 172.549 174.900 -0.676 0.000 1.298 26 G CA -0.630 44.006 45.100 -0.773 0.000 0.948 26 G HN 0.709 nan 8.290 nan 0.000 0.486 27 Y N 0.415 120.682 120.300 -0.056 0.000 2.536 27 Y HA 0.595 5.144 4.550 -0.003 0.000 0.347 27 Y C -0.105 176.050 175.900 0.425 0.000 1.000 27 Y CA -0.823 57.458 58.100 0.301 0.000 1.051 27 Y CB 3.019 41.634 38.460 0.258 0.000 1.259 27 Y HN 0.377 nan 8.280 nan 0.000 0.468 28 V N 3.387 123.651 119.914 0.584 0.000 2.483 28 V HA 0.318 4.436 4.120 -0.003 0.000 0.297 28 V C -0.406 175.901 176.094 0.354 0.000 1.027 28 V CA -0.891 61.605 62.300 0.326 0.000 0.855 28 V CB 1.025 32.917 31.823 0.114 0.000 0.995 28 V HN 0.979 nan 8.190 nan 0.000 0.424 29 D N 3.199 123.759 120.400 0.266 0.000 3.771 29 D HA -0.231 4.408 4.640 -0.003 0.000 0.145 29 D C 0.527 176.982 176.300 0.258 0.000 0.892 29 D CA 1.835 55.968 54.000 0.221 0.000 1.080 29 D CB -0.342 40.615 40.800 0.262 0.000 0.498 29 D HN 0.719 nan 8.370 nan 0.000 0.499 30 D N 0.442 121.039 120.400 0.328 0.000 2.424 30 D HA 0.177 4.815 4.640 -0.003 0.000 0.220 30 D C -0.347 176.367 176.300 0.691 0.000 1.150 30 D CA 0.373 54.611 54.000 0.396 0.000 0.831 30 D CB 0.292 41.220 40.800 0.215 0.000 0.981 30 D HN 0.062 nan 8.370 nan 0.000 0.500 31 T N 0.785 115.743 114.554 0.673 0.000 2.779 31 T HA 0.221 4.569 4.350 -0.003 0.000 0.280 31 T C -0.056 174.900 174.700 0.427 0.000 0.987 31 T CA -0.581 61.842 62.100 0.537 0.000 0.966 31 T CB 2.517 71.667 68.868 0.469 0.000 0.933 31 T HN -0.067 nan 8.240 nan 0.000 0.442 32 Q N 2.641 122.472 119.800 0.052 0.000 2.288 32 Q HA 0.343 4.681 4.340 -0.003 0.000 0.258 32 Q C -0.181 175.720 176.000 -0.165 0.000 0.957 32 Q CA -0.442 55.058 55.803 -0.505 0.000 0.919 32 Q CB 0.326 28.617 28.738 -0.745 0.000 1.185 32 Q HN 0.829 nan 8.270 nan 0.000 0.408 33 F N 2.928 122.695 119.950 -0.305 0.000 2.746 33 F HA 0.328 4.854 4.527 -0.003 0.000 0.313 33 F C -0.462 175.185 175.800 -0.254 0.000 1.095 33 F CA -0.447 57.336 58.000 -0.361 0.000 1.224 33 F CB 0.354 39.044 39.000 -0.518 0.000 1.060 33 F HN 0.188 nan 8.300 nan 0.000 0.584 34 V N -0.670 118.812 119.914 -0.720 0.000 3.114 34 V HA 0.715 4.833 4.120 -0.003 0.000 0.308 34 V C -0.941 174.998 176.094 -0.258 0.000 1.168 34 V CA -1.161 60.913 62.300 -0.376 0.000 1.015 34 V CB 1.957 33.583 31.823 -0.329 0.000 1.050 34 V HN 0.469 nan 8.190 nan 0.000 0.433 35 R N 1.658 122.114 120.500 -0.073 0.000 2.707 35 R HA 0.784 5.122 4.340 -0.003 0.000 0.272 35 R C -2.627 173.748 176.300 0.125 0.000 1.011 35 R CA -0.570 55.510 56.100 -0.033 0.000 0.893 35 R CB 2.594 32.850 30.300 -0.072 0.000 1.233 35 R HN 0.959 nan 8.270 nan 0.000 0.464 36 F N 2.453 122.377 119.950 -0.044 0.000 2.623 36 F HA 0.312 4.838 4.527 -0.003 0.000 0.323 36 F C -1.963 173.837 175.800 -0.001 0.000 1.158 36 F CA -0.639 57.368 58.000 0.013 0.000 1.030 36 F CB 1.918 40.966 39.000 0.081 0.000 1.280 36 F HN 0.577 nan 8.300 nan 0.000 0.474 37 D N 2.888 122.806 120.400 -0.803 0.000 2.620 37 D HA 0.233 4.871 4.640 -0.003 0.000 0.252 37 D C 0.636 176.498 176.300 -0.729 0.000 1.207 37 D CA 0.108 53.789 54.000 -0.532 0.000 0.884 37 D CB 2.081 42.702 40.800 -0.297 0.000 1.262 37 D HN 0.487 nan 8.370 nan 0.000 0.552 38 S N 2.617 118.104 115.700 -0.356 0.000 2.419 38 S HA -0.190 4.278 4.470 -0.003 0.000 0.235 38 S C 0.969 175.510 174.600 -0.098 0.000 1.019 38 S CA 0.983 59.118 58.200 -0.108 0.000 0.982 38 S CB 0.029 63.358 63.200 0.215 0.000 0.789 38 S HN 0.424 nan 8.310 nan 0.000 0.490 39 D N 2.024 122.360 120.400 -0.107 0.000 2.348 39 D HA 0.411 5.049 4.640 -0.003 0.000 0.211 39 D C 0.879 177.121 176.300 -0.098 0.000 0.998 39 D CA 0.638 54.594 54.000 -0.072 0.000 0.873 39 D CB -0.163 40.608 40.800 -0.049 0.000 0.925 39 D HN 0.607 nan 8.370 nan 0.000 0.524 40 A N 0.452 123.174 122.820 -0.162 0.000 2.425 40 A HA 0.479 4.797 4.320 -0.003 0.000 0.242 40 A C 1.456 178.978 177.584 -0.103 0.000 1.077 40 A CA 0.348 52.300 52.037 -0.142 0.000 0.781 40 A CB 0.560 19.447 19.000 -0.189 0.000 1.020 40 A HN 0.135 nan 8.150 nan 0.000 0.494 41 A N 0.747 123.524 122.820 -0.071 0.000 2.119 41 A HA 0.076 4.395 4.320 -0.003 0.000 0.216 41 A C 2.245 179.811 177.584 -0.031 0.000 1.152 41 A CA 1.679 53.690 52.037 -0.043 0.000 0.708 41 A CB -0.775 18.204 19.000 -0.035 0.000 0.805 41 A HN 1.461 nan 8.150 nan 0.000 0.460 42 S N -1.646 114.028 115.700 -0.042 0.000 2.371 42 S HA -0.115 4.354 4.470 -0.003 0.000 0.224 42 S C 0.900 175.518 174.600 0.030 0.000 1.029 42 S CA 0.979 59.169 58.200 -0.015 0.000 0.978 42 S CB -0.215 62.968 63.200 -0.029 0.000 0.833 42 S HN 0.501 nan 8.310 nan 0.000 0.466 43 Q N 0.358 120.181 119.800 0.038 0.000 2.502 43 Q HA -0.097 4.241 4.340 -0.003 0.000 0.273 43 Q C -0.855 175.326 176.000 0.302 0.000 1.127 43 Q CA 0.825 56.734 55.803 0.177 0.000 0.952 43 Q CB -1.323 27.501 28.738 0.144 0.000 1.333 43 Q HN 0.611 nan 8.270 nan 0.000 0.494 44 R N -0.227 120.436 120.500 0.272 0.000 2.807 44 R HA 0.566 4.904 4.340 -0.003 0.000 0.276 44 R C 0.187 176.727 176.300 0.399 0.000 0.979 44 R CA -1.282 54.984 56.100 0.276 0.000 0.928 44 R CB 0.856 31.229 30.300 0.122 0.000 1.191 44 R HN 0.183 nan 8.270 nan 0.000 0.471 45 M N 1.688 121.517 119.600 0.382 0.000 2.219 45 M HA 0.139 4.618 4.480 -0.003 0.000 0.353 45 M C -0.496 176.000 176.300 0.326 0.000 1.304 45 M CA 0.941 56.482 55.300 0.402 0.000 1.115 45 M CB 0.378 33.178 32.600 0.333 0.000 1.664 45 M HN 0.369 nan 8.290 nan 0.000 0.459 46 E N 6.538 126.860 120.200 0.203 0.000 2.207 46 E HA 0.517 4.865 4.350 -0.003 0.000 0.270 46 E C -2.518 174.102 176.600 0.034 0.000 0.927 46 E CA -2.139 54.262 56.400 0.002 0.000 0.799 46 E CB 1.224 30.890 29.700 -0.055 0.000 1.172 46 E HN 0.479 nan 8.360 nan 0.000 0.404 47 P HA 0.164 nan 4.420 nan 0.000 0.280 47 P C -0.304 176.937 177.300 -0.098 0.000 1.244 47 P CA -0.337 62.759 63.100 -0.006 0.000 0.784 47 P CB 0.998 32.627 31.700 -0.118 0.000 0.913 48 R N 1.066 121.491 120.500 -0.125 0.000 2.531 48 R HA 0.493 4.831 4.340 -0.003 0.000 0.316 48 R C 0.245 176.437 176.300 -0.179 0.000 0.955 48 R CA -0.249 55.758 56.100 -0.155 0.000 1.120 48 R CB 0.765 30.958 30.300 -0.179 0.000 1.361 48 R HN 0.528 nan 8.270 nan 0.000 0.534 49 A N 1.086 123.741 122.820 -0.275 0.000 2.498 49 A HA 0.657 4.975 4.320 -0.003 0.000 0.298 49 A C -2.220 175.100 177.584 -0.440 0.000 1.075 49 A CA -1.273 50.524 52.037 -0.400 0.000 0.714 49 A CB 1.961 20.526 19.000 -0.725 0.000 1.299 49 A HN -0.184 nan 8.150 nan 0.000 0.407 50 P HA -0.066 nan 4.420 nan 0.000 0.217 50 P C 1.536 178.779 177.300 -0.096 0.000 1.154 50 P CA 1.290 64.308 63.100 -0.136 0.000 0.841 50 P CB -0.155 31.544 31.700 -0.001 0.000 0.788 51 W N -0.127 121.200 121.300 0.045 0.000 2.350 51 W HA -0.098 4.560 4.660 -0.003 0.000 0.289 51 W C 1.362 177.919 176.519 0.064 0.000 1.215 51 W CA 0.152 57.525 57.345 0.046 0.000 1.236 51 W CB -1.729 27.746 29.460 0.024 0.000 1.130 51 W HN -0.110 nan 8.180 nan 0.000 0.541 52 I N 2.090 122.477 120.570 -0.304 0.000 2.756 52 I HA -0.169 4.000 4.170 -0.003 0.000 0.262 52 I C 2.119 178.338 176.117 0.171 0.000 1.225 52 I CA 1.208 62.428 61.300 -0.134 0.000 1.472 52 I CB -0.510 37.256 38.000 -0.389 0.000 1.094 52 I HN -0.028 nan 8.210 nan 0.000 0.454 53 E N -0.067 120.220 120.200 0.146 0.000 2.478 53 E HA -0.220 4.128 4.350 -0.003 0.000 0.198 53 E C 1.716 178.452 176.600 0.227 0.000 1.046 53 E CA 0.650 57.179 56.400 0.215 0.000 0.870 53 E CB -0.083 29.651 29.700 0.057 0.000 0.818 53 E HN 0.726 nan 8.360 nan 0.000 0.527 54 Q N 0.833 120.749 119.800 0.193 0.000 2.451 54 Q HA 0.010 4.348 4.340 -0.003 0.000 0.206 54 Q C 0.154 176.255 176.000 0.168 0.000 0.947 54 Q CA 0.372 56.274 55.803 0.166 0.000 0.937 54 Q CB 0.180 29.007 28.738 0.148 0.000 1.025 54 Q HN -0.004 nan 8.270 nan 0.000 0.511 55 E N 1.784 122.084 120.200 0.167 0.000 2.360 55 E HA 0.209 4.557 4.350 -0.003 0.000 0.269 55 E C 0.241 176.999 176.600 0.264 0.000 1.022 55 E CA 0.356 56.789 56.400 0.055 0.000 0.887 55 E CB 1.009 30.428 29.700 -0.468 0.000 0.990 55 E HN 0.370 nan 8.360 nan 0.000 0.426 56 G N 2.500 111.435 108.800 0.224 0.000 2.611 56 G HA2 0.144 4.103 3.960 -0.003 0.000 0.273 56 G HA3 0.144 4.103 3.960 -0.003 0.000 0.273 56 G C -1.629 173.511 174.900 0.399 0.000 1.305 56 G CA -0.871 44.397 45.100 0.280 0.000 1.010 56 G HN 0.308 nan 8.290 nan 0.000 0.509 57 P HA 0.005 nan 4.420 nan 0.000 0.226 57 P C 1.092 178.555 177.300 0.271 0.000 1.153 57 P CA 0.915 64.211 63.100 0.326 0.000 0.777 57 P CB 0.261 32.082 31.700 0.202 0.000 0.794 58 E N -1.279 119.056 120.200 0.224 0.000 2.046 58 E HA -0.193 4.156 4.350 -0.003 0.000 0.190 58 E C 1.952 178.647 176.600 0.160 0.000 0.982 58 E CA 1.027 57.530 56.400 0.172 0.000 0.800 58 E CB -1.363 28.435 29.700 0.163 0.000 0.756 58 E HN 0.292 nan 8.360 nan 0.000 0.449 59 Y N -0.191 120.121 120.300 0.019 0.000 2.114 59 Y HA -0.254 4.294 4.550 -0.003 0.000 0.284 59 Y C 1.696 177.471 175.900 -0.209 0.000 1.143 59 Y CA 1.717 59.729 58.100 -0.146 0.000 1.135 59 Y CB -0.323 37.969 38.460 -0.280 0.000 0.980 59 Y HN 0.055 nan 8.280 nan 0.000 0.499 60 W N 0.717 122.171 121.300 0.257 0.000 2.363 60 W HA -0.170 4.488 4.660 -0.003 0.000 0.296 60 W C 2.033 178.571 176.519 0.030 0.000 1.212 60 W CA 1.137 58.564 57.345 0.136 0.000 1.260 60 W CB -0.380 29.176 29.460 0.160 0.000 1.131 60 W HN 0.097 nan 8.180 nan 0.000 0.530 61 D N -0.727 119.801 120.400 0.214 0.000 2.117 61 D HA -0.094 4.545 4.640 -0.003 0.000 0.198 61 D C 2.429 178.741 176.300 0.021 0.000 0.982 61 D CA 1.767 55.836 54.000 0.115 0.000 0.828 61 D CB -1.101 39.762 40.800 0.104 0.000 0.967 61 D HN 0.180 nan 8.370 nan 0.000 0.464 62 G N 0.767 109.545 108.800 -0.036 0.000 2.402 62 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.216 62 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.216 62 G C 1.487 176.269 174.900 -0.196 0.000 1.162 62 G CA 0.392 45.426 45.100 -0.109 0.000 0.777 62 G HN 0.131 nan 8.290 nan 0.000 0.539 63 E N 0.514 120.535 120.200 -0.299 0.000 2.152 63 E HA -0.054 4.294 4.350 -0.003 0.000 0.192 63 E C 2.708 179.188 176.600 -0.200 0.000 0.983 63 E CA 1.074 57.270 56.400 -0.341 0.000 0.818 63 E CB -0.551 28.837 29.700 -0.520 0.000 0.758 63 E HN 0.324 nan 8.360 nan 0.000 0.467 64 T N 1.127 115.627 114.554 -0.089 0.000 2.737 64 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 64 T C 1.989 176.597 174.700 -0.154 0.000 1.038 64 T CA 1.254 63.307 62.100 -0.078 0.000 1.144 64 T CB -0.047 68.857 68.868 0.060 0.000 0.866 64 T HN 0.117 nan 8.240 nan 0.000 0.434 65 R N 1.093 121.534 120.500 -0.099 0.000 2.075 65 R HA -0.017 4.321 4.340 -0.003 0.000 0.232 65 R C 2.282 178.510 176.300 -0.119 0.000 1.126 65 R CA 1.269 57.315 56.100 -0.090 0.000 0.963 65 R CB -0.015 30.255 30.300 -0.051 0.000 0.858 65 R HN 0.286 nan 8.270 nan 0.000 0.435 66 K N -0.293 120.021 120.400 -0.143 0.000 2.148 66 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 66 K C 1.911 178.402 176.600 -0.181 0.000 1.050 66 K CA 1.192 57.401 56.287 -0.130 0.000 0.942 66 K CB -0.065 32.330 32.500 -0.177 0.000 0.724 66 K HN 0.087 nan 8.250 nan 0.000 0.446 67 V N 1.512 121.241 119.914 -0.308 0.000 2.719 67 V HA -0.144 3.974 4.120 -0.003 0.000 0.252 67 V C 1.571 177.438 176.094 -0.377 0.000 1.065 67 V CA 1.525 63.602 62.300 -0.372 0.000 1.086 67 V CB -0.144 31.408 31.823 -0.452 0.000 0.700 67 V HN 0.217 nan 8.190 nan 0.000 0.467 68 K N 0.013 120.193 120.400 -0.367 0.000 2.228 68 K HA 0.086 4.404 4.320 -0.003 0.000 0.202 68 K C 2.170 178.677 176.600 -0.157 0.000 1.051 68 K CA 1.116 57.249 56.287 -0.256 0.000 0.960 68 K CB -0.207 32.200 32.500 -0.155 0.000 0.743 68 K HN 0.522 nan 8.250 nan 0.000 0.458 69 A N 1.061 123.817 122.820 -0.106 0.000 1.897 69 A HA -0.146 4.172 4.320 -0.003 0.000 0.215 69 A C 1.767 179.305 177.584 -0.077 0.000 1.181 69 A CA 1.090 53.084 52.037 -0.072 0.000 0.620 69 A CB -0.682 18.292 19.000 -0.043 0.000 0.821 69 A HN 0.283 nan 8.150 nan 0.000 0.443 70 H N 0.479 119.423 119.070 -0.210 0.000 2.352 70 H HA -0.154 4.401 4.556 -0.003 0.000 0.299 70 H C 2.760 177.882 175.328 -0.343 0.000 1.097 70 H CA 1.932 57.867 56.048 -0.188 0.000 1.311 70 H CB 0.026 29.689 29.762 -0.166 0.000 1.377 70 H HN 0.713 nan 8.280 nan 0.000 0.504 71 S N 0.624 115.929 115.700 -0.658 0.000 2.356 71 S HA -0.225 4.243 4.470 -0.003 0.000 0.223 71 S C 2.180 176.569 174.600 -0.352 0.000 1.032 71 S CA 1.438 58.985 58.200 -1.089 0.000 1.005 71 S CB -0.326 62.354 63.200 -0.866 0.000 0.867 71 S HN 0.272 nan 8.310 nan 0.000 0.449 72 Q N 1.618 121.299 119.800 -0.198 0.000 2.112 72 Q HA -0.095 4.243 4.340 -0.003 0.000 0.206 72 Q C 2.125 178.082 176.000 -0.073 0.000 0.987 72 Q CA 2.551 58.297 55.803 -0.095 0.000 0.858 72 Q CB -1.361 27.332 28.738 -0.075 0.000 0.905 72 Q HN 0.673 nan 8.270 nan 0.000 0.420 73 T N -0.521 113.975 114.554 -0.096 0.000 2.708 73 T HA -0.152 4.196 4.350 -0.003 0.000 0.266 73 T C 1.285 175.930 174.700 -0.092 0.000 1.037 73 T CA 1.695 63.724 62.100 -0.118 0.000 1.146 73 T CB -0.466 68.277 68.868 -0.209 0.000 0.865 73 T HN 0.508 nan 8.240 nan 0.000 0.435 74 H N 0.355 119.400 119.070 -0.042 0.000 2.456 74 H HA 0.099 4.654 4.556 -0.002 0.000 0.296 74 H C 2.415 177.787 175.328 0.073 0.000 1.079 74 H CA 1.117 57.212 56.048 0.079 0.000 1.322 74 H CB -0.033 29.823 29.762 0.156 0.000 1.388 74 H HN 0.159 nan 8.280 nan 0.000 0.538 75 R N 0.391 120.966 120.500 0.125 0.000 2.115 75 R HA -0.079 4.259 4.340 -0.003 0.000 0.230 75 R C 1.604 177.931 176.300 0.045 0.000 1.111 75 R CA 0.985 57.137 56.100 0.087 0.000 0.976 75 R CB 0.016 30.342 30.300 0.044 0.000 0.870 75 R HN 0.181 nan 8.270 nan 0.000 0.445 76 V N 1.189 121.108 119.914 0.009 0.000 2.407 76 V HA -0.164 3.954 4.120 -0.003 0.000 0.245 76 V C 1.487 177.556 176.094 -0.042 0.000 1.041 76 V CA 1.746 64.031 62.300 -0.025 0.000 1.040 76 V CB -0.356 31.442 31.823 -0.043 0.000 0.671 76 V HN 0.303 nan 8.190 nan 0.000 0.455 77 D N 0.474 120.861 120.400 -0.021 0.000 2.149 77 D HA -0.153 4.485 4.640 -0.003 0.000 0.198 77 D C 2.132 178.397 176.300 -0.058 0.000 0.990 77 D CA 1.176 55.154 54.000 -0.037 0.000 0.839 77 D CB -0.292 40.544 40.800 0.060 0.000 0.948 77 D HN 0.327 nan 8.370 nan 0.000 0.460 78 L N 0.426 121.667 121.223 0.029 0.000 2.042 78 L HA -0.116 4.223 4.340 -0.003 0.000 0.210 78 L C 2.533 179.390 176.870 -0.021 0.000 1.076 78 L CA 1.542 56.415 54.840 0.055 0.000 0.749 78 L CB -0.611 41.529 42.059 0.134 0.000 0.893 78 L HN 0.114 nan 8.230 nan 0.000 0.432 79 G N -1.468 107.307 108.800 -0.041 0.000 2.403 79 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.216 79 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.216 79 G C 1.572 176.373 174.900 -0.166 0.000 1.154 79 G CA 1.025 46.082 45.100 -0.071 0.000 0.784 79 G HN 0.269 nan 8.290 nan 0.000 0.538 80 T N 1.301 115.712 114.554 -0.239 0.000 2.857 80 T HA 0.033 4.382 4.350 -0.003 0.000 0.266 80 T C 2.394 176.684 174.700 -0.684 0.000 1.048 80 T CA 0.619 62.445 62.100 -0.457 0.000 1.139 80 T CB -0.115 68.500 68.868 -0.423 0.000 0.874 80 T HN 0.130 nan 8.240 nan 0.000 0.455 81 L N 0.565 121.505 121.223 -0.472 0.000 2.109 81 L HA 0.067 4.405 4.340 -0.003 0.000 0.207 81 L C 2.834 179.592 176.870 -0.187 0.000 1.086 81 L CA 0.911 55.502 54.840 -0.416 0.000 0.760 81 L CB -0.477 41.085 42.059 -0.828 0.000 0.910 81 L HN 0.145 nan 8.230 nan 0.000 0.437 82 R N 0.632 121.029 120.500 -0.172 0.000 2.091 82 R HA -0.165 4.174 4.340 -0.003 0.000 0.238 82 R C 2.154 178.436 176.300 -0.029 0.000 1.136 82 R CA 1.716 57.779 56.100 -0.062 0.000 0.959 82 R CB -0.476 29.791 30.300 -0.054 0.000 0.856 82 R HN 0.366 nan 8.270 nan 0.000 0.437 83 G N -0.311 108.413 108.800 -0.127 0.000 2.404 83 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.215 83 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.215 83 G C 0.921 175.794 174.900 -0.045 0.000 1.174 83 G CA 0.568 45.600 45.100 -0.113 0.000 0.780 83 G HN 0.308 nan 8.290 nan 0.000 0.537 84 Y N 0.024 120.256 120.300 -0.113 0.000 2.165 84 Y HA -0.073 4.475 4.550 -0.004 0.000 0.286 84 Y C 2.279 178.016 175.900 -0.272 0.000 1.155 84 Y CA 0.517 58.477 58.100 -0.234 0.000 1.164 84 Y CB -0.868 37.366 38.460 -0.377 0.000 0.978 84 Y HN 0.294 nan 8.280 nan 0.000 0.513 85 Y N -0.027 120.355 120.300 0.136 0.000 2.490 85 Y HA 0.070 4.619 4.550 -0.002 0.000 0.281 85 Y C 0.932 176.873 175.900 0.068 0.000 1.174 85 Y CA 0.121 58.285 58.100 0.107 0.000 1.295 85 Y CB -0.749 37.795 38.460 0.140 0.000 1.062 85 Y HN 0.219 nan 8.280 nan 0.000 0.522 86 N N 1.665 120.450 118.700 0.143 0.000 2.688 86 N HA -0.244 4.494 4.740 -0.003 0.000 0.258 86 N C -0.794 174.778 175.510 0.104 0.000 1.016 86 N CA -0.101 53.004 53.050 0.092 0.000 0.747 86 N CB -0.517 38.014 38.487 0.075 0.000 0.895 86 N HN 0.525 nan 8.380 nan 0.000 0.543 87 Q N 0.353 120.212 119.800 0.099 0.000 2.215 87 Q HA 0.366 4.704 4.340 -0.003 0.000 0.256 87 Q C 0.283 176.332 176.000 0.083 0.000 0.972 87 Q CA -0.635 55.224 55.803 0.093 0.000 0.889 87 Q CB 1.382 30.147 28.738 0.045 0.000 1.281 87 Q HN 0.481 nan 8.270 nan 0.000 0.456 88 S N -0.005 115.760 115.700 0.109 0.000 2.573 88 S HA -0.025 4.443 4.470 -0.003 0.000 0.277 88 S C 0.761 175.424 174.600 0.104 0.000 1.346 88 S CA -0.395 57.862 58.200 0.094 0.000 1.034 88 S CB 1.101 64.355 63.200 0.091 0.000 0.879 88 S HN 0.779 nan 8.310 nan 0.000 0.528 89 E N 1.989 122.233 120.200 0.074 0.000 2.152 89 E HA 0.017 4.365 4.350 -0.003 0.000 0.192 89 E C 1.919 178.566 176.600 0.079 0.000 0.983 89 E CA 1.314 57.755 56.400 0.068 0.000 0.818 89 E CB -0.591 29.136 29.700 0.044 0.000 0.758 89 E HN 0.849 nan 8.360 nan 0.000 0.467 90 A N 0.108 122.969 122.820 0.070 0.000 2.123 90 A HA 0.258 4.577 4.320 -0.003 0.000 0.214 90 A C 1.404 179.020 177.584 0.052 0.000 1.152 90 A CA 0.615 52.685 52.037 0.054 0.000 0.728 90 A CB -0.447 18.575 19.000 0.036 0.000 0.814 90 A HN 0.253 nan 8.150 nan 0.000 0.464 91 G N -0.292 108.558 108.800 0.083 0.000 2.444 91 G HA2 0.401 4.359 3.960 -0.003 0.000 0.268 91 G HA3 0.401 4.359 3.960 -0.003 0.000 0.268 91 G C -0.032 174.859 174.900 -0.016 0.000 1.203 91 G CA 0.261 45.370 45.100 0.015 0.000 0.835 91 G HN 0.215 nan 8.290 nan 0.000 0.543 92 S N 0.955 116.554 115.700 -0.169 0.000 2.513 92 S HA 0.428 4.896 4.470 -0.003 0.000 0.276 92 S C -0.293 174.077 174.600 -0.384 0.000 1.254 92 S CA -0.681 57.434 58.200 -0.141 0.000 1.053 92 S CB 0.071 63.212 63.200 -0.099 0.000 0.958 92 S HN 0.591 nan 8.310 nan 0.000 0.491 93 H N 2.027 121.107 119.070 0.016 0.000 2.865 93 H HA 0.459 5.014 4.556 -0.003 0.000 0.372 93 H C -0.651 174.688 175.328 0.018 0.000 1.173 93 H CA -0.625 55.410 56.048 -0.022 0.000 1.147 93 H CB 2.027 31.817 29.762 0.048 0.000 1.805 93 H HN 0.507 nan 8.280 nan 0.000 0.553 94 T N 1.740 116.341 114.554 0.078 0.000 2.841 94 T HA 0.383 4.732 4.350 -0.003 0.000 0.283 94 T C -0.285 174.513 174.700 0.163 0.000 1.000 94 T CA -0.628 61.524 62.100 0.087 0.000 0.977 94 T CB 1.762 70.632 68.868 0.003 0.000 0.979 94 T HN 0.162 nan 8.240 nan 0.000 0.446 95 V N 3.382 123.408 119.914 0.186 0.000 2.540 95 V HA 0.531 4.649 4.120 -0.003 0.000 0.302 95 V C -0.509 175.614 176.094 0.048 0.000 1.035 95 V CA -0.675 61.718 62.300 0.156 0.000 0.873 95 V CB 1.872 33.841 31.823 0.243 0.000 0.992 95 V HN 0.836 nan 8.190 nan 0.000 0.428 96 Q N 3.346 123.094 119.800 -0.086 0.000 2.397 96 Q HA 0.702 5.040 4.340 -0.003 0.000 0.275 96 Q C -0.959 174.977 176.000 -0.107 0.000 1.090 96 Q CA -0.819 54.968 55.803 -0.028 0.000 0.809 96 Q CB 3.382 32.138 28.738 0.030 0.000 1.362 96 Q HN 0.646 nan 8.270 nan 0.000 0.431 97 R N 2.240 122.815 120.500 0.124 0.000 2.584 97 R HA 0.532 4.870 4.340 -0.003 0.000 0.276 97 R C -1.854 174.628 176.300 0.304 0.000 1.046 97 R CA -0.551 55.690 56.100 0.234 0.000 0.906 97 R CB 1.712 32.264 30.300 0.420 0.000 1.215 97 R HN 0.604 nan 8.270 nan 0.000 0.449 98 M N 5.441 125.152 119.600 0.186 0.000 2.327 98 M HA 0.362 4.840 4.480 -0.003 0.000 0.298 98 M C -2.105 174.263 176.300 0.113 0.000 1.065 98 M CA -0.661 54.650 55.300 0.019 0.000 0.916 98 M CB 1.662 34.254 32.600 -0.012 0.000 1.630 98 M HN 0.685 nan 8.290 nan 0.000 0.442 99 Y N 1.961 122.337 120.300 0.128 0.000 2.534 99 Y HA 0.930 5.479 4.550 -0.003 0.000 0.345 99 Y C -0.510 175.571 175.900 0.302 0.000 1.031 99 Y CA -0.546 57.722 58.100 0.279 0.000 1.022 99 Y CB 1.286 39.989 38.460 0.406 0.000 1.292 99 Y HN 0.909 nan 8.280 nan 0.000 0.459 100 G N -0.249 108.916 108.800 0.608 0.000 2.341 100 G HA2 0.517 4.475 3.960 -0.003 0.000 0.299 100 G HA3 0.517 4.475 3.960 -0.003 0.000 0.299 100 G C -1.641 173.558 174.900 0.498 0.000 1.274 100 G CA -0.391 45.004 45.100 0.491 0.000 0.853 100 G HN 1.653 nan 8.290 nan 0.000 0.493 101 c N -1.003 117.822 118.600 0.375 0.000 3.170 101 c HA 0.862 5.430 4.570 -0.003 0.000 0.319 101 c C -1.545 172.658 174.090 0.187 0.000 1.260 101 c CA -1.182 55.330 56.329 0.305 0.000 1.374 101 c CB 1.535 44.237 42.510 0.320 0.000 1.739 101 c HN 0.721 nan 8.230 nan 0.000 0.479 102 D N 0.834 121.263 120.400 0.047 0.000 2.252 102 D HA 0.727 5.365 4.640 -0.003 0.000 0.245 102 D C -0.324 175.919 176.300 -0.095 0.000 1.009 102 D CA -0.098 53.899 54.000 -0.005 0.000 0.870 102 D CB 2.105 42.899 40.800 -0.010 0.000 1.251 102 D HN 1.099 nan 8.370 nan 0.000 0.460 103 V N -1.651 118.253 119.914 -0.017 0.000 2.841 103 V HA 0.923 5.041 4.120 -0.003 0.000 0.310 103 V C 0.507 176.638 176.094 0.060 0.000 1.090 103 V CA -0.872 61.441 62.300 0.022 0.000 0.930 103 V CB 1.463 33.317 31.823 0.053 0.000 1.014 103 V HN 0.514 nan 8.190 nan 0.000 0.425 104 G N 1.657 110.508 108.800 0.085 0.000 2.553 104 G HA2 0.380 4.338 3.960 -0.003 0.000 0.278 104 G HA3 0.380 4.338 3.960 -0.003 0.000 0.278 104 G C 0.848 175.864 174.900 0.192 0.000 1.349 104 G CA 0.173 45.329 45.100 0.093 0.000 1.037 104 G HN 1.028 nan 8.290 nan 0.000 0.508 105 S N 0.354 116.143 115.700 0.148 0.000 2.419 105 S HA -0.129 4.339 4.470 -0.003 0.000 0.233 105 S C 1.742 176.482 174.600 0.232 0.000 1.016 105 S CA 1.633 59.946 58.200 0.188 0.000 0.974 105 S CB -0.178 63.074 63.200 0.086 0.000 0.786 105 S HN 0.782 nan 8.310 nan 0.000 0.492 106 D N -1.503 118.999 120.400 0.170 0.000 2.328 106 D HA -0.050 4.588 4.640 -0.003 0.000 0.221 106 D C -0.189 176.241 176.300 0.216 0.000 1.072 106 D CA -0.148 53.902 54.000 0.083 0.000 0.850 106 D CB -0.414 40.410 40.800 0.040 0.000 0.922 106 D HN 0.385 nan 8.370 nan 0.000 0.516 107 W N 0.405 121.735 121.300 0.050 0.000 2.279 107 W HA -0.218 4.441 4.660 -0.003 0.000 0.275 107 W C -0.055 176.496 176.519 0.053 0.000 1.083 107 W CA -0.641 56.732 57.345 0.047 0.000 0.504 107 W CB -2.426 27.040 29.460 0.010 0.000 2.112 107 W HN 0.052 nan 8.180 nan 0.000 1.261 108 R N 0.261 120.907 120.500 0.243 0.000 2.459 108 R HA 0.405 4.743 4.340 -0.003 0.000 0.281 108 R C 0.411 176.821 176.300 0.183 0.000 1.050 108 R CA -0.982 55.231 56.100 0.189 0.000 1.055 108 R CB 0.378 30.762 30.300 0.139 0.000 1.045 108 R HN -0.136 nan 8.270 nan 0.000 0.495 109 F N 2.559 122.541 119.950 0.054 0.000 2.607 109 F HA -0.075 4.451 4.527 -0.003 0.000 0.374 109 F C 0.440 176.258 175.800 0.029 0.000 1.104 109 F CA 0.733 58.754 58.000 0.036 0.000 1.296 109 F CB 0.441 39.452 39.000 0.017 0.000 1.085 109 F HN 0.412 nan 8.300 nan 0.000 0.584 110 L N 2.929 123.707 121.223 -0.742 0.000 2.666 110 L HA 0.344 4.683 4.340 -0.003 0.000 0.184 110 L C -0.172 176.268 176.870 -0.717 0.000 1.092 110 L CA -0.342 54.197 54.840 -0.501 0.000 0.857 110 L CB 0.214 42.117 42.059 -0.261 0.000 1.281 110 L HN 0.508 nan 8.230 nan 0.000 0.489 111 R N -0.118 119.818 120.500 -0.941 0.000 2.739 111 R HA 0.652 4.990 4.340 -0.003 0.000 0.271 111 R C -1.144 174.791 176.300 -0.609 0.000 1.010 111 R CA -0.143 55.556 56.100 -0.669 0.000 0.897 111 R CB 2.007 32.046 30.300 -0.436 0.000 1.236 111 R HN 0.054 nan 8.270 nan 0.000 0.466 112 G N 1.013 109.621 108.800 -0.320 0.000 2.569 112 G HA2 0.682 4.640 3.960 -0.003 0.000 0.300 112 G HA3 0.682 4.640 3.960 -0.003 0.000 0.300 112 G C -1.842 172.889 174.900 -0.282 0.000 1.269 112 G CA -0.414 44.681 45.100 -0.007 0.000 0.959 112 G HN 0.341 nan 8.290 nan 0.000 0.478 113 Y N -0.611 119.844 120.300 0.258 0.000 2.544 113 Y HA 0.582 5.130 4.550 -0.003 0.000 0.342 113 Y C -0.487 175.647 175.900 0.391 0.000 1.062 113 Y CA -0.984 57.273 58.100 0.263 0.000 1.023 113 Y CB 2.787 41.369 38.460 0.204 0.000 1.308 113 Y HN 0.644 nan 8.280 nan 0.000 0.457 114 H N 2.600 121.945 119.070 0.459 0.000 3.221 114 H HA 0.325 4.880 4.556 -0.003 0.000 0.324 114 H C -1.821 173.815 175.328 0.514 0.000 1.212 114 H CA -0.394 55.945 56.048 0.484 0.000 1.624 114 H CB 0.919 30.918 29.762 0.394 0.000 1.899 114 H HN 0.940 nan 8.280 nan 0.000 0.538 115 Q N 3.033 123.022 119.800 0.314 0.000 2.387 115 Q HA 0.395 4.733 4.340 -0.003 0.000 0.273 115 Q C -1.524 174.719 176.000 0.404 0.000 1.089 115 Q CA -1.079 54.966 55.803 0.403 0.000 0.824 115 Q CB 3.358 32.292 28.738 0.327 0.000 1.367 115 Q HN 0.475 nan 8.270 nan 0.000 0.443 116 Y N -0.062 120.456 120.300 0.365 0.000 2.492 116 Y HA 0.710 5.259 4.550 -0.002 0.000 0.346 116 Y C -1.670 174.446 175.900 0.359 0.000 0.997 116 Y CA -0.644 57.682 58.100 0.377 0.000 1.025 116 Y CB 1.946 40.700 38.460 0.491 0.000 1.263 116 Y HN 0.727 nan 8.280 nan 0.000 0.454 117 A N 4.048 127.009 122.820 0.234 0.000 2.515 117 A HA 0.638 4.957 4.320 -0.003 0.000 0.298 117 A C -2.647 175.088 177.584 0.252 0.000 1.059 117 A CA -0.578 51.634 52.037 0.292 0.000 0.698 117 A CB 1.156 20.267 19.000 0.185 0.000 1.289 117 A HN 0.672 nan 8.150 nan 0.000 0.404 118 Y N 1.511 121.899 120.300 0.148 0.000 2.326 118 Y HA 0.455 5.003 4.550 -0.002 0.000 0.331 118 Y C -0.187 175.742 175.900 0.048 0.000 0.962 118 Y CA -0.875 57.261 58.100 0.059 0.000 1.167 118 Y CB 1.047 39.498 38.460 -0.015 0.000 1.148 118 Y HN 0.883 nan 8.280 nan 0.000 0.463 119 D N 4.398 124.612 120.400 -0.310 0.000 2.800 119 D HA -0.179 4.459 4.640 -0.003 0.000 0.232 119 D C 1.115 177.349 176.300 -0.109 0.000 1.137 119 D CA 1.853 55.683 54.000 -0.284 0.000 0.718 119 D CB -1.230 39.304 40.800 -0.443 0.000 1.084 119 D HN 1.277 nan 8.370 nan 0.000 0.432 120 G N -0.886 107.895 108.800 -0.032 0.000 2.148 120 G HA2 -0.358 3.601 3.960 -0.003 0.000 0.254 120 G HA3 -0.358 3.601 3.960 -0.003 0.000 0.254 120 G C 0.281 175.206 174.900 0.042 0.000 0.981 120 G CA 0.897 46.001 45.100 0.007 0.000 0.670 120 G HN 0.550 nan 8.290 nan 0.000 0.528 121 K N 0.844 121.289 120.400 0.075 0.000 2.318 121 K HA 0.538 4.856 4.320 -0.003 0.000 0.249 121 K C -0.374 176.345 176.600 0.198 0.000 0.942 121 K CA -0.997 55.358 56.287 0.114 0.000 0.808 121 K CB 0.918 33.474 32.500 0.093 0.000 1.189 121 K HN -0.005 nan 8.250 nan 0.000 0.428 122 D N 2.908 123.424 120.400 0.193 0.000 2.450 122 D HA -0.039 4.599 4.640 -0.003 0.000 0.247 122 D C -0.069 176.420 176.300 0.315 0.000 1.162 122 D CA 0.551 54.699 54.000 0.245 0.000 0.879 122 D CB 0.509 41.422 40.800 0.188 0.000 1.163 122 D HN 0.530 nan 8.370 nan 0.000 0.472 123 Y N 3.537 123.989 120.300 0.254 0.000 2.447 123 Y HA 0.339 4.887 4.550 -0.003 0.000 0.286 123 Y C 0.279 176.266 175.900 0.145 0.000 1.153 123 Y CA 0.188 58.432 58.100 0.239 0.000 1.241 123 Y CB 0.763 39.439 38.460 0.360 0.000 1.284 123 Y HN 0.412 nan 8.280 nan 0.000 0.520 124 I N 0.589 121.297 120.570 0.229 0.000 2.787 124 I HA 0.621 4.789 4.170 -0.003 0.000 0.294 124 I C -1.924 174.442 176.117 0.414 0.000 1.365 124 I CA -0.813 60.549 61.300 0.104 0.000 1.029 124 I CB 1.872 39.711 38.000 -0.268 0.000 1.313 124 I HN 0.158 nan 8.210 nan 0.000 0.431 125 A N 5.932 129.038 122.820 0.477 0.000 2.587 125 A HA 0.720 5.038 4.320 -0.003 0.000 0.293 125 A C -2.035 175.912 177.584 0.604 0.000 1.087 125 A CA -0.553 51.841 52.037 0.594 0.000 0.692 125 A CB 1.764 21.010 19.000 0.409 0.000 1.291 125 A HN 0.640 nan 8.150 nan 0.000 0.407 126 L N 1.183 122.667 121.223 0.434 0.000 2.349 126 L HA 0.395 4.733 4.340 -0.003 0.000 0.275 126 L C 0.538 177.425 176.870 0.028 0.000 1.115 126 L CA 0.151 54.955 54.840 -0.061 0.000 0.820 126 L CB 0.494 42.400 42.059 -0.256 0.000 1.135 126 L HN 0.725 nan 8.230 nan 0.000 0.445 127 K N 2.740 123.110 120.400 -0.051 0.000 2.187 127 K HA -0.021 4.297 4.320 -0.003 0.000 0.247 127 K C 0.981 177.571 176.600 -0.017 0.000 1.019 127 K CA 0.182 56.468 56.287 -0.000 0.000 0.893 127 K CB 0.417 32.910 32.500 -0.011 0.000 1.025 127 K HN 0.740 nan 8.250 nan 0.000 0.500 128 E N 1.341 121.539 120.200 -0.003 0.000 2.108 128 E HA -0.287 4.061 4.350 -0.003 0.000 0.203 128 E C 0.944 177.510 176.600 -0.056 0.000 1.022 128 E CA 2.248 58.627 56.400 -0.035 0.000 0.823 128 E CB 0.043 29.735 29.700 -0.013 0.000 0.744 128 E HN 0.633 nan 8.360 nan 0.000 0.456 129 D N -0.368 120.012 120.400 -0.034 0.000 2.340 129 D HA -0.083 4.555 4.640 -0.003 0.000 0.220 129 D C 1.258 177.543 176.300 -0.025 0.000 1.039 129 D CA 0.306 54.295 54.000 -0.018 0.000 0.866 129 D CB -0.123 40.670 40.800 -0.011 0.000 0.913 129 D HN 0.495 nan 8.370 nan 0.000 0.523 130 L N -1.993 119.193 121.223 -0.061 0.000 5.081 130 L HA -0.297 4.041 4.340 -0.003 0.000 0.423 130 L C 0.973 177.745 176.870 -0.164 0.000 1.019 130 L CA 0.767 55.543 54.840 -0.105 0.000 1.223 130 L CB -1.344 40.690 42.059 -0.043 0.000 1.940 130 L HN 0.087 nan 8.230 nan 0.000 0.675 131 R N 0.406 120.829 120.500 -0.129 0.000 2.334 131 R HA 0.209 4.547 4.340 -0.003 0.000 0.220 131 R C 0.514 176.717 176.300 -0.161 0.000 0.917 131 R CA 0.808 56.831 56.100 -0.128 0.000 1.073 131 R CB 0.527 30.787 30.300 -0.066 0.000 1.056 131 R HN 0.592 nan 8.270 nan 0.000 0.506 132 S N -2.538 113.020 115.700 -0.236 0.000 2.611 132 S HA 0.493 4.961 4.470 -0.003 0.000 0.268 132 S C -1.480 172.948 174.600 -0.288 0.000 1.156 132 S CA -1.287 56.787 58.200 -0.209 0.000 0.817 132 S CB 0.883 64.051 63.200 -0.055 0.000 1.122 132 S HN 0.191 nan 8.310 nan 0.000 0.466 133 W N 0.382 121.699 121.300 0.029 0.000 2.578 133 W HA 0.681 5.339 4.660 -0.003 0.000 0.353 133 W C -0.345 176.177 176.519 0.006 0.000 1.088 133 W CA -0.510 56.857 57.345 0.037 0.000 1.235 133 W CB 2.023 31.492 29.460 0.016 0.000 1.362 133 W HN 0.638 nan 8.180 nan 0.000 0.592 134 T N 2.057 116.803 114.554 0.319 0.000 2.930 134 T HA 0.599 4.947 4.350 -0.003 0.000 0.313 134 T C -0.561 174.192 174.700 0.088 0.000 1.019 134 T CA -0.518 61.677 62.100 0.158 0.000 1.004 134 T CB 0.682 69.636 68.868 0.143 0.000 0.987 134 T HN 0.492 nan 8.240 nan 0.000 0.456 135 A N 1.975 124.783 122.820 -0.021 0.000 2.305 135 A HA 0.827 5.145 4.320 -0.003 0.000 0.322 135 A C 1.291 178.808 177.584 -0.110 0.000 1.187 135 A CA -0.500 51.444 52.037 -0.155 0.000 0.825 135 A CB 0.686 19.528 19.000 -0.263 0.000 1.164 135 A HN 0.921 nan 8.150 nan 0.000 0.498 136 A N 1.816 124.555 122.820 -0.135 0.000 1.930 136 A HA 0.309 4.628 4.320 -0.003 0.000 0.215 136 A C 0.759 178.321 177.584 -0.035 0.000 1.176 136 A CA 1.863 53.875 52.037 -0.040 0.000 0.632 136 A CB -0.316 18.700 19.000 0.027 0.000 0.819 136 A HN 0.948 nan 8.150 nan 0.000 0.445 137 D N -4.222 116.120 120.400 -0.096 0.000 2.921 137 D HA 0.211 4.849 4.640 -0.003 0.000 0.329 137 D C 0.687 176.900 176.300 -0.146 0.000 1.293 137 D CA -0.322 53.642 54.000 -0.060 0.000 0.964 137 D CB -0.145 40.687 40.800 0.053 0.000 1.435 137 D HN -0.072 nan 8.370 nan 0.000 0.548 138 M N -0.138 119.383 119.600 -0.133 0.000 2.175 138 M HA 0.010 4.488 4.480 -0.003 0.000 0.264 138 M C 1.710 177.819 176.300 -0.318 0.000 1.063 138 M CA 2.086 57.275 55.300 -0.186 0.000 1.119 138 M CB -0.204 32.308 32.600 -0.146 0.000 1.377 138 M HN 0.556 nan 8.290 nan 0.000 0.415 139 A N 0.079 122.660 122.820 -0.398 0.000 1.898 139 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 139 A C 2.251 179.487 177.584 -0.580 0.000 1.181 139 A CA 1.631 53.303 52.037 -0.608 0.000 0.620 139 A CB -1.021 17.599 19.000 -0.633 0.000 0.819 139 A HN 0.621 nan 8.150 nan 0.000 0.442 140 A N -1.202 121.256 122.820 -0.604 0.000 1.969 140 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 140 A C 2.077 179.278 177.584 -0.638 0.000 1.169 140 A CA 1.452 52.928 52.037 -0.934 0.000 0.635 140 A CB -0.397 18.000 19.000 -1.005 0.000 0.810 140 A HN 0.483 nan 8.150 nan 0.000 0.445 141 Q N -0.434 119.103 119.800 -0.439 0.000 2.167 141 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 141 Q C 2.062 177.935 176.000 -0.212 0.000 0.970 141 Q CA 1.904 57.520 55.803 -0.312 0.000 0.855 141 Q CB -0.696 27.962 28.738 -0.133 0.000 0.911 141 Q HN 0.688 nan 8.270 nan 0.000 0.438 142 T N 0.400 114.757 114.554 -0.328 0.000 2.821 142 T HA -0.074 4.274 4.350 -0.003 0.000 0.267 142 T C 1.890 176.376 174.700 -0.356 0.000 1.046 142 T CA 1.626 63.534 62.100 -0.321 0.000 1.139 142 T CB -0.184 68.318 68.868 -0.610 0.000 0.871 142 T HN 0.292 nan 8.240 nan 0.000 0.454 143 T N 1.740 115.975 114.554 -0.532 0.000 2.737 143 T HA -0.042 4.306 4.350 -0.003 0.000 0.265 143 T C 1.959 176.116 174.700 -0.906 0.000 1.038 143 T CA 1.098 62.773 62.100 -0.710 0.000 1.144 143 T CB -0.184 68.174 68.868 -0.850 0.000 0.866 143 T HN 0.381 nan 8.240 nan 0.000 0.434 144 K N 0.244 120.136 120.400 -0.848 0.000 2.074 144 K HA -0.241 4.078 4.320 -0.003 0.000 0.209 144 K C 2.030 178.288 176.600 -0.569 0.000 1.048 144 K CA 1.821 57.623 56.287 -0.809 0.000 0.926 144 K CB -0.188 31.900 32.500 -0.687 0.000 0.713 144 K HN 0.526 nan 8.250 nan 0.000 0.444 145 H N -0.207 118.684 119.070 -0.299 0.000 2.395 145 H HA 0.011 4.565 4.556 -0.003 0.000 0.299 145 H C 1.907 177.155 175.328 -0.133 0.000 1.070 145 H CA 1.545 57.486 56.048 -0.179 0.000 1.356 145 H CB 0.222 29.889 29.762 -0.159 0.000 1.401 145 H HN 0.193 nan 8.280 nan 0.000 0.524 146 K N -0.217 120.153 120.400 -0.050 0.000 2.057 146 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 146 K C 1.614 178.283 176.600 0.115 0.000 1.050 146 K CA 1.204 57.505 56.287 0.023 0.000 0.935 146 K CB -0.079 32.444 32.500 0.038 0.000 0.715 146 K HN 0.278 nan 8.250 nan 0.000 0.439 147 W N 2.258 123.407 121.300 -0.251 0.000 2.355 147 W HA -0.154 4.503 4.660 -0.004 0.000 0.309 147 W C 2.128 178.543 176.519 -0.173 0.000 1.206 147 W CA 1.318 58.495 57.345 -0.279 0.000 1.284 147 W CB -0.753 28.357 29.460 -0.583 0.000 1.145 147 W HN 0.282 nan 8.180 nan 0.000 0.502 148 E N -0.471 119.755 120.200 0.043 0.000 2.208 148 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 148 E C 2.067 178.538 176.600 -0.215 0.000 0.988 148 E CA 1.353 57.756 56.400 0.005 0.000 0.828 148 E CB -0.673 29.055 29.700 0.047 0.000 0.763 148 E HN 0.111 nan 8.360 nan 0.000 0.478 149 A N 1.518 124.249 122.820 -0.148 0.000 2.016 149 A HA 0.240 4.558 4.320 -0.003 0.000 0.217 149 A C 2.298 179.751 177.584 -0.218 0.000 1.162 149 A CA 1.063 52.987 52.037 -0.189 0.000 0.662 149 A CB -0.220 18.746 19.000 -0.058 0.000 0.812 149 A HN 0.362 nan 8.150 nan 0.000 0.450 150 A N -1.719 121.031 122.820 -0.117 0.000 2.275 150 A HA 0.264 4.582 4.320 -0.003 0.000 0.212 150 A C 0.496 178.107 177.584 0.045 0.000 1.201 150 A CA 0.117 52.142 52.037 -0.019 0.000 0.843 150 A CB -0.557 18.435 19.000 -0.013 0.000 0.873 150 A HN 0.559 nan 8.150 nan 0.000 0.492 151 H N -1.224 117.872 119.070 0.043 0.000 2.677 151 H HA -0.139 4.415 4.556 -0.004 0.000 0.321 151 H C 1.166 176.508 175.328 0.025 0.000 1.171 151 H CA 0.578 56.655 56.048 0.047 0.000 1.139 151 H CB -1.908 27.866 29.762 0.020 0.000 1.515 151 H HN 0.293 nan 8.280 nan 0.000 0.423 152 V N 0.161 120.134 119.914 0.099 0.000 2.283 152 V HA -0.245 3.873 4.120 -0.003 0.000 0.243 152 V C 2.673 178.821 176.094 0.089 0.000 1.039 152 V CA 2.057 64.360 62.300 0.005 0.000 1.016 152 V CB -0.720 30.991 31.823 -0.187 0.000 0.650 152 V HN 0.711 nan 8.190 nan 0.000 0.449 153 A N 0.301 123.279 122.820 0.264 0.000 1.927 153 A HA -0.321 3.997 4.320 -0.003 0.000 0.220 153 A C 2.050 179.610 177.584 -0.040 0.000 1.185 153 A CA 2.446 54.489 52.037 0.010 0.000 0.639 153 A CB -0.579 18.356 19.000 -0.108 0.000 0.820 153 A HN 0.621 nan 8.150 nan 0.000 0.451 154 E N -0.223 119.991 120.200 0.023 0.000 2.208 154 E HA -0.126 4.222 4.350 -0.003 0.000 0.193 154 E C 2.154 178.746 176.600 -0.014 0.000 0.988 154 E CA 1.252 57.654 56.400 0.002 0.000 0.828 154 E CB -0.208 29.509 29.700 0.028 0.000 0.763 154 E HN 0.802 nan 8.360 nan 0.000 0.478 155 Q N 0.004 119.792 119.800 -0.020 0.000 2.049 155 Q HA -0.015 4.323 4.340 -0.003 0.000 0.198 155 Q C 2.180 178.160 176.000 -0.033 0.000 0.971 155 Q CA 0.818 56.597 55.803 -0.040 0.000 0.833 155 Q CB -0.073 28.616 28.738 -0.081 0.000 0.896 155 Q HN 0.271 nan 8.270 nan 0.000 0.434 156 L N 0.391 121.573 121.223 -0.067 0.000 1.994 156 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 156 L C 2.564 179.470 176.870 0.060 0.000 1.071 156 L CA 1.362 56.183 54.840 -0.032 0.000 0.745 156 L CB -0.392 41.599 42.059 -0.112 0.000 0.892 156 L HN 0.162 nan 8.230 nan 0.000 0.431 157 R N -0.112 120.384 120.500 -0.007 0.000 2.096 157 R HA -0.215 4.124 4.340 -0.003 0.000 0.240 157 R C 2.407 178.688 176.300 -0.031 0.000 1.139 157 R CA 1.527 57.611 56.100 -0.026 0.000 0.952 157 R CB -0.730 29.530 30.300 -0.067 0.000 0.854 157 R HN 0.397 nan 8.270 nan 0.000 0.436 158 A N 0.506 123.320 122.820 -0.011 0.000 1.948 158 A HA -0.254 4.064 4.320 -0.003 0.000 0.220 158 A C 2.033 179.640 177.584 0.039 0.000 1.177 158 A CA 1.645 53.678 52.037 -0.006 0.000 0.636 158 A CB -0.711 18.294 19.000 0.009 0.000 0.815 158 A HN 0.564 nan 8.150 nan 0.000 0.449 159 Y N 0.036 120.321 120.300 -0.025 0.000 2.243 159 Y HA 0.036 4.585 4.550 -0.003 0.000 0.293 159 Y C 1.892 177.834 175.900 0.070 0.000 1.124 159 Y CA 1.480 59.594 58.100 0.024 0.000 1.159 159 Y CB -0.180 38.282 38.460 0.005 0.000 1.008 159 Y HN 0.176 nan 8.280 nan 0.000 0.527 160 L N 0.147 121.422 121.223 0.087 0.000 2.093 160 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 160 L C 1.829 178.683 176.870 -0.027 0.000 1.085 160 L CA 1.664 56.556 54.840 0.086 0.000 0.755 160 L CB -0.430 41.786 42.059 0.262 0.000 0.904 160 L HN 0.268 nan 8.230 nan 0.000 0.435 161 E N -0.663 119.368 120.200 -0.281 0.000 2.479 161 E HA 0.040 4.389 4.350 -0.003 0.000 0.193 161 E C 1.476 177.878 176.600 -0.329 0.000 1.049 161 E CA 0.383 56.378 56.400 -0.675 0.000 0.870 161 E CB 0.420 29.658 29.700 -0.770 0.000 0.944 161 E HN 0.522 nan 8.360 nan 0.000 0.492 162 G N 0.227 108.915 108.800 -0.187 0.000 2.443 162 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.188 162 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.188 162 G C 1.334 176.184 174.900 -0.083 0.000 1.654 162 G CA 0.185 45.218 45.100 -0.111 0.000 0.685 162 G HN 0.014 nan 8.290 nan 0.000 0.694 163 T N 0.741 115.245 114.554 -0.082 0.000 2.665 163 T HA -0.231 4.117 4.350 -0.003 0.000 0.268 163 T C 2.298 176.977 174.700 -0.036 0.000 1.035 163 T CA 1.723 63.830 62.100 0.012 0.000 1.151 163 T CB -0.621 68.332 68.868 0.142 0.000 0.862 163 T HN 0.378 nan 8.240 nan 0.000 0.438 164 c N 1.099 119.438 118.600 -0.435 0.000 2.413 164 c HA -0.063 4.505 4.570 -0.003 0.000 0.276 164 c C 2.769 176.880 174.090 0.035 0.000 1.236 164 c CA 0.723 56.917 56.329 -0.225 0.000 1.735 164 c CB -1.237 41.100 42.510 -0.287 0.000 2.031 164 c HN 0.395 nan 8.230 nan 0.000 0.474 165 V N 0.713 120.639 119.914 0.021 0.000 2.358 165 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 165 V C 2.424 178.512 176.094 -0.010 0.000 1.047 165 V CA 2.318 64.651 62.300 0.056 0.000 1.035 165 V CB -0.786 31.103 31.823 0.111 0.000 0.658 165 V HN 0.602 nan 8.190 nan 0.000 0.452 166 E N -1.056 119.123 120.200 -0.035 0.000 2.077 166 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 166 E C 2.057 178.508 176.600 -0.249 0.000 0.989 166 E CA 1.766 58.085 56.400 -0.135 0.000 0.800 166 E CB -0.210 29.388 29.700 -0.170 0.000 0.746 166 E HN 0.716 nan 8.360 nan 0.000 0.452 167 W N 0.682 121.850 121.300 -0.221 0.000 2.418 167 W HA -0.066 4.592 4.660 -0.003 0.000 0.292 167 W C 2.166 178.301 176.519 -0.641 0.000 1.213 167 W CA 0.085 57.151 57.345 -0.465 0.000 1.283 167 W CB -0.452 28.804 29.460 -0.340 0.000 1.119 167 W HN 0.102 nan 8.180 nan 0.000 0.542 168 L N 1.288 122.457 121.223 -0.090 0.000 2.013 168 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 168 L C 2.281 178.949 176.870 -0.337 0.000 1.073 168 L CA 1.982 56.758 54.840 -0.108 0.000 0.753 168 L CB -0.769 41.256 42.059 -0.057 0.000 0.890 168 L HN -0.045 nan 8.230 nan 0.000 0.432 169 R N -1.022 119.258 120.500 -0.366 0.000 2.081 169 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 169 R C 2.472 178.565 176.300 -0.345 0.000 1.131 169 R CA 1.484 57.300 56.100 -0.473 0.000 0.960 169 R CB -0.527 29.681 30.300 -0.155 0.000 0.856 169 R HN 0.359 nan 8.270 nan 0.000 0.436 170 R N 0.162 120.461 120.500 -0.335 0.000 2.105 170 R HA -0.186 4.152 4.340 -0.003 0.000 0.239 170 R C 1.713 177.894 176.300 -0.198 0.000 1.135 170 R CA 1.628 57.546 56.100 -0.305 0.000 0.967 170 R CB -0.125 29.877 30.300 -0.498 0.000 0.861 170 R HN 0.242 nan 8.270 nan 0.000 0.442 171 Y N 0.395 120.575 120.300 -0.200 0.000 2.263 171 Y HA -0.090 4.458 4.550 -0.003 0.000 0.292 171 Y C 2.132 177.637 175.900 -0.658 0.000 1.130 171 Y CA 0.670 58.530 58.100 -0.399 0.000 1.179 171 Y CB -0.538 37.638 38.460 -0.473 0.000 0.998 171 Y HN 0.011 nan 8.280 nan 0.000 0.532 172 L N -0.379 120.576 121.223 -0.447 0.000 2.083 172 L HA -0.198 4.140 4.340 -0.003 0.000 0.209 172 L C 2.447 179.175 176.870 -0.236 0.000 1.083 172 L CA 1.702 56.236 54.840 -0.510 0.000 0.752 172 L CB -0.328 41.198 42.059 -0.887 0.000 0.899 172 L HN 0.137 nan 8.230 nan 0.000 0.433 173 E N 0.701 120.845 120.200 -0.093 0.000 2.033 173 E HA -0.155 4.193 4.350 -0.003 0.000 0.189 173 E C 1.807 178.401 176.600 -0.011 0.000 0.979 173 E CA 1.495 57.927 56.400 0.053 0.000 0.802 173 E CB -0.115 29.651 29.700 0.110 0.000 0.763 173 E HN 0.406 nan 8.360 nan 0.000 0.449 174 N N -0.828 117.857 118.700 -0.025 0.000 2.289 174 N HA -0.083 4.655 4.740 -0.003 0.000 0.184 174 N C 0.903 176.433 175.510 0.033 0.000 1.016 174 N CA 0.855 53.926 53.050 0.036 0.000 0.872 174 N CB -0.028 38.526 38.487 0.111 0.000 0.973 174 N HN 0.185 nan 8.380 nan 0.000 0.433 175 G N 1.039 109.744 108.800 -0.159 0.000 3.936 175 G HA2 0.037 3.995 3.960 -0.003 0.000 0.296 175 G HA3 0.037 3.995 3.960 -0.003 0.000 0.296 175 G C 0.899 175.649 174.900 -0.250 0.000 1.121 175 G CA -0.454 44.486 45.100 -0.268 0.000 0.899 175 G HN 0.266 nan 8.290 nan 0.000 0.542 176 K N 0.029 120.365 120.400 -0.106 0.000 2.283 176 K HA -0.024 4.294 4.320 -0.003 0.000 0.202 176 K C 1.327 177.930 176.600 0.006 0.000 1.048 176 K CA 1.109 57.373 56.287 -0.039 0.000 0.948 176 K CB 0.120 32.634 32.500 0.023 0.000 0.742 176 K HN 0.141 nan 8.250 nan 0.000 0.458 177 E N 0.906 121.118 120.200 0.020 0.000 2.347 177 E HA -0.090 4.258 4.350 -0.003 0.000 0.196 177 E C 1.445 178.072 176.600 0.045 0.000 1.008 177 E CA 1.685 58.111 56.400 0.043 0.000 0.852 177 E CB 0.159 29.892 29.700 0.055 0.000 0.783 177 E HN 0.694 nan 8.360 nan 0.000 0.505 178 T N -3.678 110.896 114.554 0.033 0.000 2.969 178 T HA 0.249 4.597 4.350 -0.003 0.000 0.258 178 T C 1.559 176.253 174.700 -0.010 0.000 0.962 178 T CA -0.285 61.830 62.100 0.025 0.000 0.903 178 T CB -0.102 68.817 68.868 0.085 0.000 1.177 178 T HN -0.001 nan 8.240 nan 0.000 0.511 179 L N 0.391 121.591 121.223 -0.039 0.000 2.253 179 L HA 0.287 4.625 4.340 -0.003 0.000 0.205 179 L C 2.456 179.420 176.870 0.157 0.000 1.078 179 L CA 0.733 55.575 54.840 0.004 0.000 0.805 179 L CB -0.229 41.676 42.059 -0.257 0.000 0.963 179 L HN 0.201 nan 8.230 nan 0.000 0.459 180 Q N 0.800 120.665 119.800 0.109 0.000 2.320 180 Q HA 0.048 4.387 4.340 -0.003 0.000 0.201 180 Q C 0.227 176.351 176.000 0.208 0.000 0.910 180 Q CA -0.202 55.717 55.803 0.194 0.000 0.946 180 Q CB 0.210 29.040 28.738 0.153 0.000 1.062 180 Q HN 0.460 nan 8.270 nan 0.000 0.503 181 R N 0.122 120.743 120.500 0.202 0.000 2.679 181 R HA 0.307 4.645 4.340 -0.003 0.000 0.269 181 R C -0.650 175.830 176.300 0.300 0.000 1.076 181 R CA 0.124 56.344 56.100 0.200 0.000 1.160 181 R CB 0.506 30.891 30.300 0.142 0.000 1.054 181 R HN -0.309 nan 8.270 nan 0.000 0.507 182 T N 1.720 116.431 114.554 0.263 0.000 3.078 182 T HA 0.148 4.496 4.350 -0.003 0.000 0.328 182 T C -1.649 173.225 174.700 0.291 0.000 0.987 182 T CA -0.771 61.514 62.100 0.308 0.000 1.049 182 T CB 1.032 70.036 68.868 0.225 0.000 1.011 182 T HN 0.512 nan 8.240 nan 0.000 0.463 183 D N 2.990 123.604 120.400 0.357 0.000 2.380 183 D HA 0.507 5.146 4.640 -0.003 0.000 0.230 183 D C 0.394 176.825 176.300 0.218 0.000 1.154 183 D CA -0.214 53.943 54.000 0.262 0.000 0.859 183 D CB 1.068 42.019 40.800 0.252 0.000 1.045 183 D HN 0.670 nan 8.370 nan 0.000 0.495 184 A N 4.247 127.159 122.820 0.152 0.000 2.445 184 A HA 0.397 4.715 4.320 -0.003 0.000 0.242 184 A C -2.042 175.562 177.584 0.033 0.000 1.075 184 A CA -0.909 51.168 52.037 0.066 0.000 0.777 184 A CB -0.111 18.945 19.000 0.093 0.000 1.013 184 A HN 0.337 nan 8.150 nan 0.000 0.493 185 P HA 0.200 nan 4.420 nan 0.000 0.276 185 P C -1.001 176.366 177.300 0.111 0.000 1.230 185 P CA -0.122 63.029 63.100 0.085 0.000 0.776 185 P CB 0.588 32.254 31.700 -0.056 0.000 0.888 186 K N 1.820 122.319 120.400 0.165 0.000 2.285 186 K HA 0.360 4.678 4.320 -0.003 0.000 0.286 186 K C 0.565 177.285 176.600 0.200 0.000 1.072 186 K CA -0.262 56.114 56.287 0.149 0.000 0.913 186 K CB 0.465 33.044 32.500 0.133 0.000 1.067 186 K HN 0.504 nan 8.250 nan 0.000 0.479 187 T N 0.397 115.057 114.554 0.177 0.000 2.885 187 T HA 0.490 4.839 4.350 -0.003 0.000 0.285 187 T C -0.514 174.341 174.700 0.259 0.000 1.019 187 T CA -0.869 61.349 62.100 0.198 0.000 1.010 187 T CB 1.496 70.429 68.868 0.109 0.000 1.022 187 T HN 0.799 nan 8.240 nan 0.000 0.466 188 H N 1.143 120.331 119.070 0.195 0.000 2.981 188 H HA 0.589 5.143 4.556 -0.003 0.000 0.327 188 H C -1.969 173.549 175.328 0.317 0.000 1.342 188 H CA -1.247 54.912 56.048 0.186 0.000 1.123 188 H CB 1.739 31.564 29.762 0.106 0.000 1.851 188 H HN 0.825 nan 8.280 nan 0.000 0.531 189 M N 2.314 122.135 119.600 0.368 0.000 2.393 189 M HA 0.378 4.856 4.480 -0.003 0.000 0.299 189 M C -1.128 175.490 176.300 0.529 0.000 1.103 189 M CA -0.423 55.119 55.300 0.404 0.000 0.910 189 M CB 2.214 35.071 32.600 0.429 0.000 1.659 189 M HN 0.909 nan 8.290 nan 0.000 0.445 190 T N 0.044 114.845 114.554 0.411 0.000 2.950 190 T HA 0.591 4.939 4.350 -0.003 0.000 0.288 190 T C -1.087 173.589 174.700 -0.040 0.000 1.035 190 T CA -0.556 61.710 62.100 0.276 0.000 1.028 190 T CB 1.496 70.547 68.868 0.305 0.000 1.109 190 T HN 0.837 nan 8.240 nan 0.000 0.514 191 H N -0.044 118.764 119.070 -0.437 0.000 2.679 191 H HA 0.510 5.064 4.556 -0.003 0.000 0.360 191 H C -1.289 173.645 175.328 -0.656 0.000 1.105 191 H CA -0.718 54.916 56.048 -0.689 0.000 1.196 191 H CB 1.296 30.289 29.762 -1.282 0.000 1.636 191 H HN 0.746 nan 8.280 nan 0.000 0.531 192 H N 3.362 121.947 119.070 -0.810 0.000 3.108 192 H HA 0.355 4.909 4.556 -0.003 0.000 0.329 192 H C -0.840 174.142 175.328 -0.576 0.000 0.978 192 H CA -0.491 55.251 56.048 -0.509 0.000 1.413 192 H CB 1.539 31.127 29.762 -0.290 0.000 1.670 192 H HN 0.808 nan 8.280 nan 0.000 0.512 193 A N 4.094 126.741 122.820 -0.289 0.000 2.545 193 A HA 0.184 4.502 4.320 -0.003 0.000 0.297 193 A C 1.352 178.882 177.584 -0.090 0.000 1.340 193 A CA -0.239 51.704 52.037 -0.158 0.000 1.016 193 A CB -0.408 18.582 19.000 -0.017 0.000 1.122 193 A HN 0.553 nan 8.150 nan 0.000 0.537 194 V N 2.355 122.201 119.914 -0.112 0.000 2.407 194 V HA -0.096 4.022 4.120 -0.003 0.000 0.248 194 V C 1.430 177.498 176.094 -0.044 0.000 1.055 194 V CA 2.119 64.371 62.300 -0.081 0.000 1.049 194 V CB -1.175 30.589 31.823 -0.099 0.000 0.662 194 V HN 1.122 nan 8.190 nan 0.000 0.455 195 S N -1.599 114.084 115.700 -0.027 0.000 2.714 195 S HA 0.123 4.591 4.470 -0.003 0.000 0.280 195 S C 0.494 175.107 174.600 0.023 0.000 1.200 195 S CA -0.048 58.154 58.200 0.003 0.000 0.900 195 S CB 0.762 63.969 63.200 0.011 0.000 1.235 195 S HN 0.275 nan 8.310 nan 0.000 0.512 196 D N 0.648 121.081 120.400 0.056 0.000 2.172 196 D HA -0.249 4.390 4.640 -0.003 0.000 0.196 196 D C 1.004 177.299 176.300 -0.008 0.000 0.999 196 D CA 2.022 56.058 54.000 0.060 0.000 0.856 196 D CB -0.619 40.271 40.800 0.151 0.000 0.934 196 D HN 0.746 nan 8.370 nan 0.000 0.453 197 H N -0.630 118.431 119.070 -0.015 0.000 3.241 197 H HA 0.211 4.765 4.556 -0.003 0.000 0.260 197 H C 0.302 175.613 175.328 -0.028 0.000 1.084 197 H CA -0.255 55.785 56.048 -0.014 0.000 1.203 197 H CB 1.277 31.032 29.762 -0.012 0.000 1.524 197 H HN 0.056 nan 8.280 nan 0.000 0.521 198 E N 1.263 121.501 120.200 0.063 0.000 2.232 198 E HA 0.685 5.033 4.350 -0.003 0.000 0.265 198 E C -0.443 176.113 176.600 -0.073 0.000 1.001 198 E CA -0.783 55.607 56.400 -0.017 0.000 0.870 198 E CB 2.441 32.118 29.700 -0.038 0.000 1.175 198 E HN 0.246 nan 8.360 nan 0.000 0.407 199 A N 0.679 123.416 122.820 -0.139 0.000 2.577 199 A HA 0.545 4.863 4.320 -0.003 0.000 0.297 199 A C -0.989 176.407 177.584 -0.312 0.000 1.060 199 A CA -0.643 51.250 52.037 -0.240 0.000 0.697 199 A CB 1.558 20.459 19.000 -0.165 0.000 1.281 199 A HN 0.376 nan 8.150 nan 0.000 0.402 200 T N 2.563 116.887 114.554 -0.384 0.000 2.812 200 T HA 0.602 4.950 4.350 -0.003 0.000 0.282 200 T C -0.543 173.949 174.700 -0.347 0.000 0.990 200 T CA -0.190 61.712 62.100 -0.330 0.000 0.960 200 T CB 0.619 69.350 68.868 -0.230 0.000 0.948 200 T HN 0.476 nan 8.240 nan 0.000 0.438 201 L N 3.124 124.147 121.223 -0.334 0.000 2.317 201 L HA 0.730 5.068 4.340 -0.003 0.000 0.281 201 L C 0.090 176.935 176.870 -0.043 0.000 1.024 201 L CA -0.985 53.733 54.840 -0.204 0.000 0.810 201 L CB 1.475 43.402 42.059 -0.220 0.000 1.240 201 L HN 0.379 nan 8.230 nan 0.000 0.427 202 R N 2.381 122.934 120.500 0.087 0.000 2.451 202 R HA 0.409 4.747 4.340 -0.003 0.000 0.307 202 R C -1.353 175.024 176.300 0.128 0.000 0.965 202 R CA -0.267 55.857 56.100 0.041 0.000 0.865 202 R CB 1.361 31.576 30.300 -0.142 0.000 1.174 202 R HN 0.705 nan 8.270 nan 0.000 0.455 203 c N 6.641 125.338 118.600 0.161 0.000 2.273 203 c HA 0.655 5.223 4.570 -0.003 0.000 0.328 203 c C -0.816 173.219 174.090 -0.091 0.000 1.275 203 c CA -0.614 55.739 56.329 0.040 0.000 1.704 203 c CB -0.857 41.557 42.510 -0.161 0.000 2.326 203 c HN 0.885 nan 8.230 nan 0.000 0.517 204 W N 3.784 125.030 121.300 -0.090 0.000 2.497 204 W HA 0.665 5.323 4.660 -0.003 0.000 0.359 204 W C 0.001 176.532 176.519 0.020 0.000 1.131 204 W CA -0.406 56.913 57.345 -0.043 0.000 1.280 204 W CB 1.315 30.594 29.460 -0.302 0.000 1.319 204 W HN 0.898 nan 8.180 nan 0.000 0.626 205 A N 2.288 125.370 122.820 0.436 0.000 2.509 205 A HA 0.711 5.029 4.320 -0.003 0.000 0.282 205 A C -1.651 176.277 177.584 0.572 0.000 1.054 205 A CA -0.534 51.723 52.037 0.366 0.000 0.820 205 A CB 0.187 19.285 19.000 0.164 0.000 1.333 205 A HN 0.605 nan 8.150 nan 0.000 0.409 206 L N 0.840 122.339 121.223 0.461 0.000 2.333 206 L HA 0.674 5.012 4.340 -0.003 0.000 0.263 206 L C 0.842 177.857 176.870 0.242 0.000 1.014 206 L CA -0.951 54.092 54.840 0.337 0.000 0.820 206 L CB 2.057 44.266 42.059 0.250 0.000 1.352 206 L HN 0.830 nan 8.230 nan 0.000 0.421 207 S N 0.801 116.546 115.700 0.075 0.000 3.641 207 S HA -0.203 4.265 4.470 -0.003 0.000 0.346 207 S C -0.345 174.319 174.600 0.107 0.000 1.074 207 S CA 0.897 59.120 58.200 0.039 0.000 1.026 207 S CB -1.614 61.625 63.200 0.065 0.000 0.908 207 S HN 0.537 nan 8.310 nan 0.000 0.479 208 F N -0.752 119.271 119.950 0.122 0.000 2.432 208 F HA 0.865 5.390 4.527 -0.003 0.000 0.329 208 F C -0.493 175.513 175.800 0.343 0.000 1.076 208 F CA -1.526 56.519 58.000 0.074 0.000 1.018 208 F CB 0.777 39.640 39.000 -0.229 0.000 1.201 208 F HN 0.075 nan 8.300 nan 0.000 0.489 209 Y N 2.773 123.354 120.300 0.469 0.000 2.436 209 Y HA 0.472 5.021 4.550 -0.003 0.000 0.327 209 Y C -2.939 173.273 175.900 0.521 0.000 1.138 209 Y CA -2.390 56.009 58.100 0.498 0.000 1.042 209 Y CB 2.290 40.949 38.460 0.333 0.000 1.302 209 Y HN 0.545 nan 8.280 nan 0.000 0.439 210 P HA 0.176 nan 4.420 nan 0.000 0.274 210 P C -0.000 177.261 177.300 -0.065 0.000 1.256 210 P CA 0.380 63.046 63.100 -0.723 0.000 0.795 210 P CB 1.022 32.358 31.700 -0.607 0.000 1.038 211 A N -0.163 122.423 122.820 -0.391 0.000 2.131 211 A HA -0.126 4.192 4.320 -0.003 0.000 0.220 211 A C 1.033 178.611 177.584 -0.010 0.000 1.158 211 A CA 1.113 52.920 52.037 -0.383 0.000 0.665 211 A CB -0.924 17.390 19.000 -1.144 0.000 0.795 211 A HN 0.482 nan 8.150 nan 0.000 0.460 212 E N -0.111 120.027 120.200 -0.103 0.000 2.415 212 E HA 0.339 4.687 4.350 -0.003 0.000 0.260 212 E C -0.707 175.846 176.600 -0.079 0.000 1.016 212 E CA 0.528 56.858 56.400 -0.117 0.000 0.924 212 E CB 0.443 30.028 29.700 -0.191 0.000 0.961 212 E HN 0.541 nan 8.360 nan 0.000 0.459 213 I N 1.768 122.284 120.570 -0.090 0.000 2.882 213 I HA 0.159 4.327 4.170 -0.003 0.000 0.298 213 I C -1.256 174.790 176.117 -0.118 0.000 1.462 213 I CA -0.298 60.920 61.300 -0.136 0.000 1.000 213 I CB 2.410 40.185 38.000 -0.375 0.000 1.340 213 I HN 0.223 nan 8.210 nan 0.000 0.462 214 T N 6.701 121.189 114.554 -0.110 0.000 2.848 214 T HA 0.596 4.944 4.350 -0.003 0.000 0.285 214 T C -0.895 173.753 174.700 -0.088 0.000 0.995 214 T CA -0.428 61.622 62.100 -0.083 0.000 0.970 214 T CB 1.329 70.158 68.868 -0.064 0.000 0.976 214 T HN 0.278 nan 8.240 nan 0.000 0.441 215 L N 4.091 125.265 121.223 -0.081 0.000 2.342 215 L HA 0.636 4.975 4.340 -0.003 0.000 0.276 215 L C 0.284 177.108 176.870 -0.077 0.000 0.997 215 L CA -0.783 53.995 54.840 -0.103 0.000 0.838 215 L CB 1.650 43.646 42.059 -0.105 0.000 1.224 215 L HN 0.767 nan 8.230 nan 0.000 0.416 216 T N -2.268 112.234 114.554 -0.088 0.000 2.906 216 T HA 0.639 4.988 4.350 -0.003 0.000 0.295 216 T C -1.092 173.591 174.700 -0.028 0.000 1.075 216 T CA -0.708 61.392 62.100 -0.000 0.000 1.005 216 T CB 1.771 70.658 68.868 0.033 0.000 1.136 216 T HN 0.338 nan 8.240 nan 0.000 0.498 217 W N 0.353 121.747 121.300 0.158 0.000 2.647 217 W HA 0.670 5.328 4.660 -0.003 0.000 0.353 217 W C -0.083 176.561 176.519 0.208 0.000 1.080 217 W CA -0.631 56.839 57.345 0.207 0.000 1.208 217 W CB 1.884 31.448 29.460 0.174 0.000 1.396 217 W HN 0.666 nan 8.180 nan 0.000 0.573 218 Q N 1.820 121.950 119.800 0.550 0.000 2.315 218 Q HA 0.372 4.710 4.340 -0.003 0.000 0.273 218 Q C -1.063 175.084 176.000 0.244 0.000 1.053 218 Q CA -1.210 54.791 55.803 0.331 0.000 0.817 218 Q CB 3.161 32.069 28.738 0.283 0.000 1.326 218 Q HN 0.392 nan 8.270 nan 0.000 0.423 219 R N 2.366 122.910 120.500 0.073 0.000 2.320 219 R HA 0.171 4.509 4.340 -0.003 0.000 0.319 219 R C -1.033 175.214 176.300 -0.088 0.000 0.969 219 R CA -0.064 55.943 56.100 -0.155 0.000 0.857 219 R CB 0.425 30.563 30.300 -0.269 0.000 1.160 219 R HN 0.653 nan 8.270 nan 0.000 0.491 220 D N 3.598 123.956 120.400 -0.071 0.000 2.800 220 D HA -0.168 4.470 4.640 -0.003 0.000 0.232 220 D C 0.687 176.991 176.300 0.007 0.000 1.137 220 D CA 1.740 55.723 54.000 -0.029 0.000 0.718 220 D CB -1.173 39.598 40.800 -0.048 0.000 1.084 220 D HN 1.062 nan 8.370 nan 0.000 0.432 221 G N -0.994 107.831 108.800 0.041 0.000 2.179 221 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.260 221 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.260 221 G C -0.050 174.862 174.900 0.021 0.000 0.977 221 G CA 0.510 45.636 45.100 0.043 0.000 0.641 221 G HN 0.398 nan 8.290 nan 0.000 0.533 222 E N 1.073 121.288 120.200 0.025 0.000 2.183 222 E HA 0.366 4.715 4.350 -0.003 0.000 0.271 222 E C -0.841 175.787 176.600 0.047 0.000 0.919 222 E CA -0.832 55.580 56.400 0.020 0.000 0.781 222 E CB 1.057 30.763 29.700 0.011 0.000 1.140 222 E HN 0.198 nan 8.360 nan 0.000 0.402 223 D N 2.456 122.879 120.400 0.038 0.000 2.455 223 D HA -0.052 4.586 4.640 -0.003 0.000 0.265 223 D C 0.121 176.480 176.300 0.098 0.000 1.284 223 D CA 0.574 54.616 54.000 0.070 0.000 0.944 223 D CB 0.107 40.931 40.800 0.039 0.000 1.121 223 D HN 0.114 nan 8.370 nan 0.000 0.525 224 Q N 1.513 121.410 119.800 0.162 0.000 2.349 224 Q HA 0.252 4.590 4.340 -0.003 0.000 0.254 224 Q C 0.463 176.567 176.000 0.174 0.000 0.980 224 Q CA -0.062 55.839 55.803 0.164 0.000 0.924 224 Q CB 1.156 30.025 28.738 0.219 0.000 1.209 224 Q HN 0.314 nan 8.270 nan 0.000 0.445 225 T N 2.114 116.733 114.554 0.110 0.000 2.975 225 T HA 0.163 4.511 4.350 -0.003 0.000 0.257 225 T C -0.061 174.668 174.700 0.048 0.000 1.003 225 T CA -0.040 62.114 62.100 0.089 0.000 0.932 225 T CB 0.249 69.159 68.868 0.069 0.000 1.087 225 T HN 0.585 nan 8.240 nan 0.000 0.512 226 Q N 1.830 121.654 119.800 0.041 0.000 2.332 226 Q HA 0.190 4.528 4.340 -0.003 0.000 0.263 226 Q C 0.009 176.001 176.000 -0.013 0.000 0.979 226 Q CA 0.799 56.612 55.803 0.018 0.000 0.885 226 Q CB 0.147 28.900 28.738 0.026 0.000 1.218 226 Q HN 0.282 nan 8.270 nan 0.000 0.405 227 D N 1.542 121.924 120.400 -0.030 0.000 2.911 227 D HA -0.172 4.466 4.640 -0.003 0.000 0.227 227 D C -0.650 175.590 176.300 -0.100 0.000 1.164 227 D CA 1.512 55.472 54.000 -0.066 0.000 0.782 227 D CB -1.665 39.083 40.800 -0.087 0.000 1.094 227 D HN 0.694 nan 8.370 nan 0.000 0.425 228 T N -2.611 111.905 114.554 -0.062 0.000 2.952 228 T HA 0.652 5.000 4.350 -0.003 0.000 0.286 228 T C -0.244 174.460 174.700 0.008 0.000 1.024 228 T CA -0.786 61.281 62.100 -0.054 0.000 1.029 228 T CB 3.321 72.192 68.868 0.004 0.000 1.094 228 T HN 0.123 nan 8.240 nan 0.000 0.515 229 E N 0.711 120.947 120.200 0.060 0.000 2.274 229 E HA 0.501 4.850 4.350 -0.003 0.000 0.269 229 E C -2.104 174.522 176.600 0.043 0.000 0.891 229 E CA -0.855 55.578 56.400 0.056 0.000 0.784 229 E CB 1.747 31.511 29.700 0.106 0.000 1.225 229 E HN 0.581 nan 8.360 nan 0.000 0.412 230 L N 6.149 127.334 121.223 -0.064 0.000 2.325 230 L HA 0.456 4.794 4.340 -0.003 0.000 0.281 230 L C -0.849 175.835 176.870 -0.309 0.000 1.004 230 L CA -0.727 54.027 54.840 -0.143 0.000 0.823 230 L CB 1.507 43.534 42.059 -0.053 0.000 1.236 230 L HN 0.420 nan 8.230 nan 0.000 0.415 231 V N 1.598 121.166 119.914 -0.577 0.000 2.997 231 V HA 0.531 4.649 4.120 -0.003 0.000 0.311 231 V C 0.259 176.154 176.094 -0.332 0.000 1.066 231 V CA -0.792 61.166 62.300 -0.570 0.000 1.039 231 V CB 1.333 32.575 31.823 -0.967 0.000 1.081 231 V HN 0.911 nan 8.190 nan 0.000 0.467 232 E N 1.170 121.232 120.200 -0.231 0.000 2.398 232 E HA 0.145 4.494 4.350 -0.003 0.000 0.263 232 E C -0.192 176.353 176.600 -0.091 0.000 1.046 232 E CA -0.386 55.934 56.400 -0.132 0.000 0.908 232 E CB 0.723 30.365 29.700 -0.097 0.000 0.963 232 E HN 0.882 nan 8.360 nan 0.000 0.431 233 T N 4.702 119.238 114.554 -0.030 0.000 2.928 233 T HA 0.100 4.448 4.350 -0.003 0.000 0.305 233 T C 0.019 174.770 174.700 0.084 0.000 1.035 233 T CA 0.162 62.301 62.100 0.064 0.000 1.145 233 T CB 0.141 69.056 68.868 0.077 0.000 0.963 233 T HN 0.445 nan 8.240 nan 0.000 0.545 234 R N 3.063 123.653 120.500 0.150 0.000 2.795 234 R HA 0.644 4.982 4.340 -0.003 0.000 0.275 234 R C -3.262 173.161 176.300 0.206 0.000 0.981 234 R CA -2.449 53.740 56.100 0.149 0.000 0.917 234 R CB 1.472 31.823 30.300 0.085 0.000 1.202 234 R HN 0.273 nan 8.270 nan 0.000 0.469 235 P HA 0.150 nan 4.420 nan 0.000 0.284 235 P C -0.171 177.057 177.300 -0.119 0.000 1.253 235 P CA -0.379 62.665 63.100 -0.093 0.000 0.800 235 P CB 1.839 33.492 31.700 -0.078 0.000 0.961 236 A N 2.854 125.543 122.820 -0.219 0.000 2.016 236 A HA 0.310 4.628 4.320 -0.003 0.000 0.217 236 A C 1.591 179.109 177.584 -0.109 0.000 1.162 236 A CA 1.402 53.364 52.037 -0.125 0.000 0.662 236 A CB -1.276 17.641 19.000 -0.138 0.000 0.812 236 A HN 0.712 nan 8.150 nan 0.000 0.450 237 G N -0.356 108.353 108.800 -0.152 0.000 2.168 237 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.197 237 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.197 237 G C 0.053 174.887 174.900 -0.109 0.000 0.997 237 G CA 0.745 45.780 45.100 -0.108 0.000 0.658 237 G HN 0.858 nan 8.290 nan 0.000 0.513 238 D N -1.123 119.192 120.400 -0.141 0.000 2.582 238 D HA 0.452 5.090 4.640 -0.003 0.000 0.246 238 D C 1.552 177.769 176.300 -0.138 0.000 1.334 238 D CA 0.548 54.479 54.000 -0.115 0.000 0.805 238 D CB -0.220 40.528 40.800 -0.088 0.000 1.087 238 D HN 1.492 nan 8.370 nan 0.000 0.499 239 G N 0.193 108.873 108.800 -0.200 0.000 2.194 239 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.236 239 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.236 239 G C 0.497 175.232 174.900 -0.275 0.000 0.987 239 G CA 0.379 45.359 45.100 -0.199 0.000 0.635 239 G HN 0.850 nan 8.290 nan 0.000 0.520 240 T N -1.425 112.913 114.554 -0.359 0.000 2.937 240 T HA 0.817 5.166 4.350 -0.003 0.000 0.283 240 T C -0.230 174.005 174.700 -0.776 0.000 1.012 240 T CA -0.770 61.133 62.100 -0.328 0.000 0.997 240 T CB 2.203 70.978 68.868 -0.155 0.000 1.136 240 T HN 0.436 nan 8.240 nan 0.000 0.551 241 F N -0.383 119.281 119.950 -0.476 0.000 2.611 241 F HA 0.624 5.149 4.527 -0.003 0.000 0.324 241 F C 0.378 175.625 175.800 -0.921 0.000 1.061 241 F CA -0.995 56.612 58.000 -0.654 0.000 0.954 241 F CB 2.415 41.042 39.000 -0.621 0.000 1.301 241 F HN 0.580 nan 8.300 nan 0.000 0.482 242 Q N 0.893 120.614 119.800 -0.132 0.000 2.484 242 Q HA 0.705 5.043 4.340 -0.003 0.000 0.285 242 Q C -1.442 174.787 176.000 0.383 0.000 1.097 242 Q CA -1.348 54.574 55.803 0.199 0.000 0.802 242 Q CB 3.781 32.666 28.738 0.246 0.000 1.444 242 Q HN 0.553 nan 8.270 nan 0.000 0.429 243 K N 1.040 121.704 120.400 0.441 0.000 2.639 243 K HA 0.410 4.728 4.320 -0.003 0.000 0.279 243 K C -2.175 174.515 176.600 0.149 0.000 0.976 243 K CA -0.599 55.808 56.287 0.199 0.000 0.861 243 K CB 1.683 34.307 32.500 0.207 0.000 1.436 243 K HN 0.768 nan 8.250 nan 0.000 0.400 244 W N 1.110 122.329 121.300 -0.134 0.000 3.296 244 W HA 0.777 5.435 4.660 -0.003 0.000 0.314 244 W C -2.008 174.395 176.519 -0.194 0.000 1.238 244 W CA -0.957 56.191 57.345 -0.328 0.000 1.193 244 W CB 1.182 30.098 29.460 -0.906 0.000 1.383 244 W HN 0.684 nan 8.180 nan 0.000 0.545 245 A N 2.002 124.984 122.820 0.271 0.000 2.343 245 A HA 0.901 5.219 4.320 -0.003 0.000 0.316 245 A C -1.074 176.884 177.584 0.622 0.000 1.104 245 A CA -0.514 51.751 52.037 0.381 0.000 0.768 245 A CB 1.246 20.413 19.000 0.278 0.000 1.213 245 A HN 1.263 nan 8.150 nan 0.000 0.456 246 A N 1.368 124.508 122.820 0.534 0.000 2.401 246 A HA 0.816 5.134 4.320 -0.003 0.000 0.310 246 A C -1.036 176.503 177.584 -0.075 0.000 1.075 246 A CA -0.634 51.550 52.037 0.245 0.000 0.746 246 A CB 1.650 20.741 19.000 0.152 0.000 1.277 246 A HN 1.947 nan 8.150 nan 0.000 0.425 247 V N 2.240 121.887 119.914 -0.444 0.000 2.876 247 V HA 0.634 4.752 4.120 -0.003 0.000 0.312 247 V C -1.148 174.628 176.094 -0.530 0.000 1.085 247 V CA -0.483 61.432 62.300 -0.642 0.000 0.945 247 V CB 2.229 33.308 31.823 -1.240 0.000 1.017 247 V HN 0.794 nan 8.190 nan 0.000 0.428 248 V N 6.909 126.582 119.914 -0.402 0.000 2.350 248 V HA 0.513 4.632 4.120 -0.003 0.000 0.276 248 V C 0.050 175.917 176.094 -0.379 0.000 1.028 248 V CA -0.208 61.894 62.300 -0.329 0.000 0.860 248 V CB 1.373 33.075 31.823 -0.201 0.000 0.990 248 V HN 0.845 nan 8.190 nan 0.000 0.453 249 V N 4.001 123.656 119.914 -0.432 0.000 2.881 249 V HA 0.768 4.886 4.120 -0.003 0.000 0.316 249 V C -2.709 173.301 176.094 -0.139 0.000 1.070 249 V CA -2.949 59.107 62.300 -0.406 0.000 0.976 249 V CB 1.769 33.185 31.823 -0.679 0.000 1.038 249 V HN 0.639 nan 8.190 nan 0.000 0.446 250 P HA 0.194 nan 4.420 nan 0.000 0.271 250 P C -0.058 177.266 177.300 0.039 0.000 1.216 250 P CA 0.187 63.310 63.100 0.039 0.000 0.771 250 P CB 0.744 32.495 31.700 0.085 0.000 0.864 251 S N 2.857 118.574 115.700 0.028 0.000 2.596 251 S HA 0.260 4.728 4.470 -0.003 0.000 0.298 251 S C 1.521 176.144 174.600 0.038 0.000 1.255 251 S CA 1.285 59.498 58.200 0.022 0.000 1.083 251 S CB -1.423 61.770 63.200 -0.010 0.000 0.837 251 S HN 0.876 nan 8.310 nan 0.000 0.499 252 G N 4.179 113.016 108.800 0.061 0.000 2.213 252 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.226 252 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.226 252 G C 0.376 175.335 174.900 0.098 0.000 0.992 252 G CA 0.363 45.505 45.100 0.070 0.000 0.632 252 G HN 0.691 nan 8.290 nan 0.000 0.511 253 Q N 0.459 120.332 119.800 0.123 0.000 2.175 253 Q HA 0.169 4.508 4.340 -0.003 0.000 0.225 253 Q C 1.779 177.944 176.000 0.275 0.000 0.837 253 Q CA 0.289 56.193 55.803 0.169 0.000 1.032 253 Q CB 0.343 29.182 28.738 0.168 0.000 1.137 253 Q HN 0.714 nan 8.270 nan 0.000 0.483 254 E N 0.503 120.844 120.200 0.235 0.000 2.338 254 E HA -0.210 4.139 4.350 -0.003 0.000 0.197 254 E C 1.054 177.890 176.600 0.392 0.000 1.007 254 E CA 0.927 57.495 56.400 0.280 0.000 0.849 254 E CB -0.014 29.737 29.700 0.085 0.000 0.774 254 E HN 0.469 nan 8.360 nan 0.000 0.506 255 Q N 0.290 120.278 119.800 0.312 0.000 2.482 255 Q HA 0.096 4.434 4.340 -0.003 0.000 0.209 255 Q C 1.765 177.888 176.000 0.205 0.000 0.961 255 Q CA 0.167 56.130 55.803 0.267 0.000 0.945 255 Q CB 0.043 28.892 28.738 0.185 0.000 1.012 255 Q HN 0.256 nan 8.270 nan 0.000 0.515 256 R N -0.528 120.076 120.500 0.173 0.000 2.275 256 R HA 0.025 4.363 4.340 -0.003 0.000 0.199 256 R C -0.177 176.067 176.300 -0.093 0.000 0.989 256 R CA 0.365 56.456 56.100 -0.015 0.000 1.016 256 R CB 0.355 30.555 30.300 -0.168 0.000 0.918 256 R HN 0.150 nan 8.270 nan 0.000 0.473 257 Y N 0.270 120.672 120.300 0.169 0.000 2.352 257 Y HA 0.247 4.795 4.550 -0.003 0.000 0.326 257 Y C 0.656 176.784 175.900 0.381 0.000 1.166 257 Y CA -0.583 57.674 58.100 0.261 0.000 1.182 257 Y CB 1.796 40.346 38.460 0.150 0.000 1.216 257 Y HN -0.130 nan 8.280 nan 0.000 0.474 258 T N -1.095 113.812 114.554 0.588 0.000 2.933 258 T HA 0.445 4.793 4.350 -0.003 0.000 0.305 258 T C -1.280 173.372 174.700 -0.081 0.000 1.092 258 T CA -0.866 61.376 62.100 0.237 0.000 1.008 258 T CB 0.986 69.866 68.868 0.020 0.000 1.102 258 T HN 0.819 nan 8.240 nan 0.000 0.469 259 c N 4.096 122.349 118.600 -0.578 0.000 2.319 259 c HA 0.644 5.212 4.570 -0.003 0.000 0.335 259 c C -0.419 173.256 174.090 -0.692 0.000 1.274 259 c CA -0.331 55.431 56.329 -0.946 0.000 1.806 259 c CB -0.667 41.159 42.510 -1.139 0.000 2.329 259 c HN 0.999 nan 8.230 nan 0.000 0.524 260 H N 4.605 123.494 119.070 -0.302 0.000 2.539 260 H HA 0.443 4.997 4.556 -0.003 0.000 0.332 260 H C -0.817 174.415 175.328 -0.159 0.000 1.031 260 H CA -0.312 55.638 56.048 -0.163 0.000 1.206 260 H CB 1.665 31.366 29.762 -0.102 0.000 1.446 260 H HN 0.483 nan 8.280 nan 0.000 0.496 261 V N 4.631 124.521 119.914 -0.040 0.000 2.357 261 V HA 0.174 4.292 4.120 -0.003 0.000 0.284 261 V C -0.050 176.028 176.094 -0.028 0.000 1.018 261 V CA -0.661 61.602 62.300 -0.063 0.000 0.841 261 V CB 1.581 33.354 31.823 -0.084 0.000 0.991 261 V HN 0.711 nan 8.190 nan 0.000 0.437 262 Q N 4.368 124.147 119.800 -0.035 0.000 2.322 262 Q HA 0.590 4.928 4.340 -0.003 0.000 0.265 262 Q C -0.887 175.114 176.000 0.001 0.000 0.985 262 Q CA -0.475 55.318 55.803 -0.017 0.000 0.849 262 Q CB 2.274 30.992 28.738 -0.033 0.000 1.274 262 Q HN 0.803 nan 8.270 nan 0.000 0.449 263 H N 1.070 120.082 119.070 -0.097 0.000 3.064 263 H HA 0.040 4.595 4.556 -0.003 0.000 0.352 263 H C -0.217 175.082 175.328 -0.048 0.000 1.260 263 H CA -0.263 55.721 56.048 -0.106 0.000 1.160 263 H CB 2.030 31.702 29.762 -0.150 0.000 1.879 263 H HN 0.867 nan 8.280 nan 0.000 0.544 264 E N 1.970 121.858 120.200 -0.520 0.000 2.209 264 E HA -0.092 4.256 4.350 -0.003 0.000 0.196 264 E C 1.381 177.992 176.600 0.018 0.000 0.993 264 E CA 1.359 57.618 56.400 -0.236 0.000 0.819 264 E CB -0.229 29.284 29.700 -0.311 0.000 0.745 264 E HN 0.739 nan 8.360 nan 0.000 0.477 265 G N 0.403 109.373 108.800 0.284 0.000 2.712 265 G HA2 0.018 3.976 3.960 -0.003 0.000 0.212 265 G HA3 0.018 3.976 3.960 -0.003 0.000 0.212 265 G C 0.577 175.586 174.900 0.181 0.000 1.142 265 G CA -0.218 45.050 45.100 0.280 0.000 0.789 265 G HN 0.079 nan 8.290 nan 0.000 0.535 266 L N 1.875 123.197 121.223 0.164 0.000 2.261 266 L HA 0.247 4.585 4.340 -0.003 0.000 0.289 266 L C -0.924 175.982 176.870 0.061 0.000 1.059 266 L CA -1.755 53.142 54.840 0.095 0.000 0.816 266 L CB 1.740 43.847 42.059 0.080 0.000 1.191 266 L HN -0.037 nan 8.230 nan 0.000 0.431 267 P HA -0.177 nan 4.420 nan 0.000 0.215 267 P C 0.171 177.487 177.300 0.027 0.000 1.157 267 P CA 1.335 64.456 63.100 0.036 0.000 0.874 267 P CB 0.306 32.026 31.700 0.033 0.000 0.790 268 K N -0.205 120.212 120.400 0.029 0.000 2.324 268 K HA 0.434 4.752 4.320 -0.003 0.000 0.253 268 K C -2.740 173.876 176.600 0.028 0.000 0.932 268 K CA -2.578 53.723 56.287 0.024 0.000 0.799 268 K CB 1.687 34.200 32.500 0.022 0.000 1.154 268 K HN -0.236 nan 8.250 nan 0.000 0.425 269 P HA 0.012 nan 4.420 nan 0.000 0.265 269 P C -0.828 176.491 177.300 0.032 0.000 1.193 269 P CA 0.051 63.169 63.100 0.030 0.000 0.765 269 P CB 0.407 32.127 31.700 0.033 0.000 0.823 270 L N 2.617 123.850 121.223 0.017 0.000 2.371 270 L HA 0.315 4.654 4.340 -0.003 0.000 0.272 270 L C 0.557 177.407 176.870 -0.033 0.000 1.124 270 L CA 0.142 54.981 54.840 -0.001 0.000 0.816 270 L CB 0.554 42.608 42.059 -0.009 0.000 1.129 270 L HN 0.303 nan 8.230 nan 0.000 0.448 271 T N 4.247 118.766 114.554 -0.058 0.000 2.864 271 T HA 0.426 4.774 4.350 -0.003 0.000 0.310 271 T C -0.245 174.366 174.700 -0.148 0.000 1.040 271 T CA -0.526 61.471 62.100 -0.171 0.000 0.977 271 T CB 0.684 69.489 68.868 -0.104 0.000 0.976 271 T HN 0.160 nan 8.240 nan 0.000 0.459 272 L N 3.272 124.382 121.223 -0.190 0.000 2.334 272 L HA 0.646 4.984 4.340 -0.003 0.000 0.277 272 L C 0.470 177.317 176.870 -0.038 0.000 1.075 272 L CA -0.408 54.382 54.840 -0.084 0.000 0.804 272 L CB 1.235 43.258 42.059 -0.060 0.000 1.174 272 L HN 0.560 nan 8.230 nan 0.000 0.438 273 R N 2.127 122.667 120.500 0.066 0.000 2.740 273 R HA 0.247 4.585 4.340 -0.003 0.000 0.273 273 R C -1.215 175.228 176.300 0.237 0.000 0.998 273 R CA -0.731 55.467 56.100 0.162 0.000 0.900 273 R CB 2.079 32.441 30.300 0.104 0.000 1.223 273 R HN 0.711 nan 8.270 nan 0.000 0.466 274 W N 5.300 126.682 121.300 0.137 0.000 2.529 274 W HA 0.126 4.785 4.660 -0.003 0.000 0.319 274 W C -0.932 175.621 176.519 0.056 0.000 1.362 274 W CA 0.219 57.630 57.345 0.109 0.000 1.348 274 W CB 0.873 30.409 29.460 0.128 0.000 1.403 274 W HN 0.453 nan 8.180 nan 0.000 0.519 275 E N 8.417 128.215 120.200 -0.670 0.000 2.235 275 E HA 0.293 4.641 4.350 -0.003 0.000 0.252 275 E C -1.982 173.950 176.600 -1.114 0.000 0.886 275 E CA -1.970 54.035 56.400 -0.657 0.000 0.767 275 E CB 1.248 30.764 29.700 -0.306 0.000 1.205 275 E HN 0.288 nan 8.360 nan 0.000 0.421 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.564 63.100 -0.894 0.000 0.800 276 P CB 0.000 31.482 31.700 -0.363 0.000 0.726